S-benzoylsulfanyl benzenecarbothioate

C14H10O2S2 — CID 12569

IUPACS-benzoylsulfanyl benzenecarbothioate
SMILESO=C(SSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyYYWLHHUMIIIZDH-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.05
Rot. Bonds2

About S-benzoylsulfanyl benzenecarbothioate

S-benzoylsulfanyl benzenecarbothioate (PubChem CID 12569) has the molecular formula C14H10O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is S-benzoylsulfanyl benzenecarbothioate.

Molecular Properties

Compound NameS-benzoylsulfanyl benzenecarbothioate
PubChem CID12569
Molecular FormulaC14H10O2S2
Molecular Weight274.37 g/mol
Exact Mass274.01
IUPAC NameS-benzoylsulfanyl benzenecarbothioate
SMILESO=C(SSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyYYWLHHUMIIIZDH-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzoylsulfanyl benzenecarbothioate?
The IUPAC name of S-benzoylsulfanyl benzenecarbothioate (CID 12569) is S-benzoylsulfanyl benzenecarbothioate.
What is the SMILES notation for S-benzoylsulfanyl benzenecarbothioate?
The canonical SMILES for S-benzoylsulfanyl benzenecarbothioate is O=C(SSC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-benzoylsulfanyl benzenecarbothioate?
The InChIKey is YYWLHHUMIIIZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H.
What are the key properties of S-benzoylsulfanyl benzenecarbothioate?
S-benzoylsulfanyl benzenecarbothioate has a molecular weight of 274.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzoylsulfanyl benzenecarbothioate is sourced from PubChem (CID 12569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).