Related Searches: mustard, mustard seed

Fats and Glyceridicoils, mustard(CAS No. 8007-40-7)

Fats and Glyceridicoils, mustard C4H5NS (cas 8007-40-7) Molecular Structure

8007-40-7 Structure

Identification and Related Records

【Name】
Fats and Glyceridicoils, mustard
【CAS Registry number】
8007-40-7
【Synonyms】
Oils, essential,mustard
Oils, mustard
Essential oils, mustard
Oils, glyceridic, mustard
Mustard essential oils
Mustard oil
Mustard seed oil
Oil of mustard,expressed
Oils, Brassica alba
Oils, Brassica nigra
【EINECS(EC#)】
232-358-0
【Molecular Formula】
C4H5NS (Products with the same molecular formula)
【Molecular Weight】
99.1552
【Inchi】
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
【Canonical SMILES】
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N

Chemical and Physical Properties

【Computed Properties】
Molecular Weight:336.81808 [g/mol]
Molecular Formula:C19H17ClN4
XLogP3:3.2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:336.114174
MonoIsotopic Mass:336.114174
Topological Polar Surface Area:54.5
Heavy Atom Count:24
Formal Charge:0
Complexity:434
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:28

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