S-methyl 2-sulfanylbenzenecarbothioate

C8H8OS2 — CID 87476324

IUPACS-methyl 2-sulfanylbenzenecarbothioate
SMILESCSC(=O)c1ccccc1S
InChIInChI=1S/C8H8OS2/c1-11-8(9)6-4-2-3-5-7(6)10/h2-5,10H,1H3
InChIKeyIUOQLBXCNWFBDF-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.48
Rot. Bonds1

About S-methyl 2-sulfanylbenzenecarbothioate

S-methyl 2-sulfanylbenzenecarbothioate (PubChem CID 87476324) has the molecular formula C8H8OS2 and a molecular weight of 184.28 g/mol. Its IUPAC name is S-methyl 2-sulfanylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-sulfanylbenzenecarbothioate
PubChem CID87476324
Molecular FormulaC8H8OS2
Molecular Weight184.28 g/mol
Exact Mass184.00
IUPAC NameS-methyl 2-sulfanylbenzenecarbothioate
SMILESCSC(=O)c1ccccc1S
InChIInChI=1S/C8H8OS2/c1-11-8(9)6-4-2-3-5-7(6)10/h2-5,10H,1H3
InChIKeyIUOQLBXCNWFBDF-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylbenzoic acid
CID 5443
N-(4-methylsulfanylphenyl)-2-sulfanylbenzamide
CID 113220462
S-cyclohexyl 2-sulfanylbenzenecarbothioate
CID 87473649
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
CID 91120134
N,N-diphenyl-2-sulfanylbenzamide
CID 66851505
2-methylsulfanylbenzoate
CID 6932478
fluoro 2-sulfanylbenzoate
CID 143951805
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
CID 159877854
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-sulfanylbenzenecarbothioate?
The IUPAC name of S-methyl 2-sulfanylbenzenecarbothioate (CID 87476324) is S-methyl 2-sulfanylbenzenecarbothioate.
What is the SMILES notation for S-methyl 2-sulfanylbenzenecarbothioate?
The canonical SMILES for S-methyl 2-sulfanylbenzenecarbothioate is CSC(=O)c1ccccc1S.
What is the InChIKey of S-methyl 2-sulfanylbenzenecarbothioate?
The InChIKey is IUOQLBXCNWFBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2/c1-11-8(9)6-4-2-3-5-7(6)10/h2-5,10H,1H3.
What are the key properties of S-methyl 2-sulfanylbenzenecarbothioate?
S-methyl 2-sulfanylbenzenecarbothioate has a molecular weight of 184.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-sulfanylbenzenecarbothioate is sourced from PubChem (CID 87476324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).