S-methyl 2-chlorobenzenecarbothioate

C8H7ClOS — CID 168654761

IUPACS-methyl 2-chlorobenzenecarbothioate
SMILESCSC(=O)c1ccccc1Cl
InChIInChI=1S/C8H7ClOS/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKeyKRHCLMIXMPEPAK-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.84
Rot. Bonds1

About S-methyl 2-chlorobenzenecarbothioate

S-methyl 2-chlorobenzenecarbothioate (PubChem CID 168654761) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is S-methyl 2-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-chlorobenzenecarbothioate
PubChem CID168654761
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC NameS-methyl 2-chlorobenzenecarbothioate
SMILESCSC(=O)c1ccccc1Cl
InChIInChI=1S/C8H7ClOS/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKeyKRHCLMIXMPEPAK-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-Chlorobenzaldehyde
CID 6996
Ethanone, 1-(2-chlorophenyl)-
CID 72864
2-Chlorobenzoyl chloride
CID 69110
S-methyl thiobenzoate
CID 80024
2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
Benzoic acid, p-chlorothio-, S-2,3-epithiopropyl ester
CID 60386
2'-Chloro-4'-fluoroacetophenone
CID 2736507
2'-Chloro-2,2-dimethylpropiophenone
CID 12158128
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 2807379
2-Chlorobenzoyl fluoride
CID 13869338
1-(2-Chlorophenyl)-2-(cyclopentylsulfanyl)ethan-1-one
CID 2381301

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-chlorobenzenecarbothioate?
The IUPAC name of S-methyl 2-chlorobenzenecarbothioate (CID 168654761) is S-methyl 2-chlorobenzenecarbothioate.
What is the SMILES notation for S-methyl 2-chlorobenzenecarbothioate?
The canonical SMILES for S-methyl 2-chlorobenzenecarbothioate is CSC(=O)c1ccccc1Cl.
What is the InChIKey of S-methyl 2-chlorobenzenecarbothioate?
The InChIKey is KRHCLMIXMPEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3.
What are the key properties of S-methyl 2-chlorobenzenecarbothioate?
S-methyl 2-chlorobenzenecarbothioate has a molecular weight of 186.66 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-chlorobenzenecarbothioate is sourced from PubChem (CID 168654761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).