Identification and Related Records
- 【Name】
- Carbamothioic acid,N-ethyl-, O-(1-methylethyl) ester
- 【Iupac name】
- O-propan-2-yl N-ethylcarbamothioate
- 【Registry number】
- 141-98-0 (CAS DataBase Reference)
- 【Synonyms】
-
Carbamicacid, ethylthio-, O-isopropyl ester (6CI,8CI)
Carbamothioic acid, ethyl-,O-(1-methylethyl) ester (9CI)
Ethylthiocarbamic acid, O-isopropyl ester
Minerec 2030
O-Isopropyl N-ethylthiocarbamate
Z 200 (flotationagent)
- 【EINECS(EC#)】
- 205-517-7
- 【Molecular Formula】
- C6H13NOS (Products with the same molecular formula)
- 【Molecular Weight】
- 147.2385
- 【Inchi】
- InChI=1/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)
- 【Canonical SMILES】
- CCNC(=S)OC(C)C
141-98-0.mol
Chemical and Physical Properties
- 【Density】
- 0.994 g/cm3
- 【Boiling Point】
- 165.3 oC at 760 mmHg
- 【Vapour】
- 1.88mmHg at 25°C
- 【Refractive Index】
- 1.484
- 【Flash Point】
- 53.8 oC
- 【Computed Properties】
- Molecular Weight:147.23852 [g/mol]
Molecular Formula:C6H13NOS
XLogP3-AA:1.7
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:147.071785
MonoIsotopic Mass:147.071785
Topological Polar Surface Area:53.4
Heavy Atom Count:9
Formal Charge:0
Complexity:93.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:26
Safety and Handling
- 【Specification】
-
The O-Isopropyl ethylthiocarbamate with cas registry number of 141-98-0, whose systematic name is O-(1-methylethyl) ethylthiocarbamate. And its IUPAC name is O-propan-2-yl N-ethylcarbamothioate. Besides this, it is also named carbamothioic acid, N-ethyl-, O-(1-methylethyl) ester.
Physical properties about this chemical are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.27; (6)ACD/BCF (pH 7.4): 12.27; (7)ACD/KOC (pH 5.5): 209.44; (8)ACD/KOC (pH 7.4): 209.45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 42.43 cm3; (15)Molar Volume: 148.1 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Enthalpy of Vaporization: 40.18 kJ/mol; (19)Vapour Pressure: 1.88 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:S=C(OC(C)C)NCC;
(2)InChI:InChI=1/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(3)InChIKey:KIACEOHPIRTHMI-UHFFFAOYAC;
(4)Std. InChI:InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(5)Std. InChIKey:KIACEOHPIRTHMI-UHFFFAOYSA-N
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