S-benzoyl benzenecarbothioate

C14H10O2S — CID 15810

IUPACS-benzoyl benzenecarbothioate
SMILESO=C(SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyKIHBJERLDDVXHD-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.40
Rot. Bonds2

About S-benzoyl benzenecarbothioate

S-benzoyl benzenecarbothioate (PubChem CID 15810) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is S-benzoyl benzenecarbothioate.

Molecular Properties

Compound NameS-benzoyl benzenecarbothioate
PubChem CID15810
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC NameS-benzoyl benzenecarbothioate
SMILESO=C(SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyKIHBJERLDDVXHD-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzoyl benzenecarbothioate?
The IUPAC name of S-benzoyl benzenecarbothioate (CID 15810) is S-benzoyl benzenecarbothioate.
What is the SMILES notation for S-benzoyl benzenecarbothioate?
The canonical SMILES for S-benzoyl benzenecarbothioate is O=C(SC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-benzoyl benzenecarbothioate?
The InChIKey is KIHBJERLDDVXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H.
What are the key properties of S-benzoyl benzenecarbothioate?
S-benzoyl benzenecarbothioate has a molecular weight of 242.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzoyl benzenecarbothioate is sourced from PubChem (CID 15810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).