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Benzenecarbothioic acid, S-(2-pyridinylmethyl) ester structure
Benzenecarbothioic acid, S-(2-pyridinylmethyl) ester structure

Benzenecarbothioic acid, S-(2-pyridinylmethyl) ester

Iupac Name:tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CAS No.:125971-95-1
Molecular Weight:654.81
1. Names and Identifiers
1.1 Name
Benzenecarbothioic acid, S-(2-pyridinylmethyl) ester
1.2 Synonyms

S-(2-pyridinylmethyl) benzenecarbothioate

1.3 CAS No.
125971-95-1
1.4 CID
10168503
1.5 Molecular Formula
C10H8BrF13 (isomer)
1.6 Inchi
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1
1.7 InChkey
NPPZOMYSGNZDKY-ROJLCIKYSA-N
1.8 Canonical Smiles
CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
1.9 Isomers Smiles
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
2. Properties
3.1 Melting Point
144-148℃
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.589
3.4 Alpha
6.5 o (C=1, CHLOROFORM)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:654.81g/mol
  • Molecular Formula:C10H8BrF13
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.8
  • Exact Mass:654.34690077
  • Monoisotopic Mass:654.34690077
  • Complexity:1040
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:78.8
  • Heavy Atom Count:48
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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