S-methylsulfanyl benzenecarbothioate

C8H8OS2 — CID 15469185

IUPACS-methylsulfanyl benzenecarbothioate
SMILESCSSC(=O)c1ccccc1
InChIInChI=1S/C8H8OS2/c1-10-11-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOECNGIVDXZNKHJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.84
Rot. Bonds2

About S-methylsulfanyl benzenecarbothioate

S-methylsulfanyl benzenecarbothioate (PubChem CID 15469185) has the molecular formula C8H8OS2 and a molecular weight of 184.28 g/mol. Its IUPAC name is S-methylsulfanyl benzenecarbothioate.

Molecular Properties

Compound NameS-methylsulfanyl benzenecarbothioate
PubChem CID15469185
Molecular FormulaC8H8OS2
Molecular Weight184.28 g/mol
Exact Mass184.00
IUPAC NameS-methylsulfanyl benzenecarbothioate
SMILESCSSC(=O)c1ccccc1
InChIInChI=1S/C8H8OS2/c1-10-11-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOECNGIVDXZNKHJ-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.84
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'}

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Related Compounds

hydrazine;S-methylsulfanyl benzenecarbothioate
CID 174795675
S-methylsulfanyl 2-methylbenzenecarbothioate
CID 87154728
S-amino benzenecarbothioate
CID 569822
S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429
S-(tert-butylamino) benzenecarbothioate
CID 151499955
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
diphenylmethanone;ethane
CID 158014879
S-ethoxy benzenecarbothioate
CID 24974062
benzoylsulfanylmethylidene(dimethyl)azanium
CID 13444024
diphenylmethanone;hydron;fluoride
CID 21465824

Frequently Asked Questions

What is the IUPAC name of S-methylsulfanyl benzenecarbothioate?
The IUPAC name of S-methylsulfanyl benzenecarbothioate (CID 15469185) is S-methylsulfanyl benzenecarbothioate.
What is the SMILES notation for S-methylsulfanyl benzenecarbothioate?
The canonical SMILES for S-methylsulfanyl benzenecarbothioate is CSSC(=O)c1ccccc1.
What is the InChIKey of S-methylsulfanyl benzenecarbothioate?
The InChIKey is OECNGIVDXZNKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2/c1-10-11-8(9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of S-methylsulfanyl benzenecarbothioate?
S-methylsulfanyl benzenecarbothioate has a molecular weight of 184.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methylsulfanyl benzenecarbothioate is sourced from PubChem (CID 15469185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).