S-methylsulfanyl 2-methylbenzenecarbothioate

C9H10OS2 — CID 87154728

IUPACS-methylsulfanyl 2-methylbenzenecarbothioate
SMILESCSSC(=O)c1ccccc1C
InChIInChI=1S/C9H10OS2/c1-7-5-3-4-6-8(7)9(10)12-11-2/h3-6H,1-2H3
InChIKeyHEOUFLJFJVEMMO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds2

About S-methylsulfanyl 2-methylbenzenecarbothioate

S-methylsulfanyl 2-methylbenzenecarbothioate (PubChem CID 87154728) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is S-methylsulfanyl 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methylsulfanyl 2-methylbenzenecarbothioate
PubChem CID87154728
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC NameS-methylsulfanyl 2-methylbenzenecarbothioate
SMILESCSSC(=O)c1ccccc1C
InChIInChI=1S/C9H10OS2/c1-7-5-3-4-6-8(7)9(10)12-11-2/h3-6H,1-2H3
InChIKeyHEOUFLJFJVEMMO-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methylsulfanyl 2-methylbenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-ethylsulfanyl 2-methylbenzenecarbothioate
CID 87154325
S-(trifluoromethyl) 2-methylbenzenecarbothioate
CID 172699793
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
tris(2-methylbenzoyl)sulfanium
CID 142714960
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
lithium;hydride;2-methylbenzoic acid;N-methylmethanamine
CID 173248738
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384

Frequently Asked Questions

What is the IUPAC name of S-methylsulfanyl 2-methylbenzenecarbothioate?
The IUPAC name of S-methylsulfanyl 2-methylbenzenecarbothioate (CID 87154728) is S-methylsulfanyl 2-methylbenzenecarbothioate.
What is the SMILES notation for S-methylsulfanyl 2-methylbenzenecarbothioate?
The canonical SMILES for S-methylsulfanyl 2-methylbenzenecarbothioate is CSSC(=O)c1ccccc1C.
What is the InChIKey of S-methylsulfanyl 2-methylbenzenecarbothioate?
The InChIKey is HEOUFLJFJVEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-7-5-3-4-6-8(7)9(10)12-11-2/h3-6H,1-2H3.
What are the key properties of S-methylsulfanyl 2-methylbenzenecarbothioate?
S-methylsulfanyl 2-methylbenzenecarbothioate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methylsulfanyl 2-methylbenzenecarbothioate is sourced from PubChem (CID 87154728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).