4-benzoylbenzenecarbothioyl chloride

C14H9ClOS — CID 163969608

IUPAC4-benzoylbenzenecarbothioyl chloride
SMILESO=C(c1ccccc1)c1ccc(C(=S)Cl)cc1
InChIInChI=1S/C14H9ClOS/c15-14(17)12-8-6-11(7-9-12)13(16)10-4-2-1-3-5-10/h1-9H
InChIKeySOVSRQDGJFMQQI-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.83
Rot. Bonds3

About 4-benzoylbenzenecarbothioyl chloride

4-benzoylbenzenecarbothioyl chloride (PubChem CID 163969608) has the molecular formula C14H9ClOS and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-benzoylbenzenecarbothioyl chloride.

Molecular Properties

Compound Name4-benzoylbenzenecarbothioyl chloride
PubChem CID163969608
Molecular FormulaC14H9ClOS
Molecular Weight260.75 g/mol
Exact Mass260.01
IUPAC Name4-benzoylbenzenecarbothioyl chloride
SMILESO=C(c1ccccc1)c1ccc(C(=S)Cl)cc1
InChIInChI=1S/C14H9ClOS/c15-14(17)12-8-6-11(7-9-12)13(16)10-4-2-1-3-5-10/h1-9H
InChIKeySOVSRQDGJFMQQI-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
diphenylmethanone
CID 3102
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;ethane
CID 158014879
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
phenyl-(4-phenylphenyl)methanone
CID 155775877

Frequently Asked Questions

What is the IUPAC name of 4-benzoylbenzenecarbothioyl chloride?
The IUPAC name of 4-benzoylbenzenecarbothioyl chloride (CID 163969608) is 4-benzoylbenzenecarbothioyl chloride.
What is the SMILES notation for 4-benzoylbenzenecarbothioyl chloride?
The canonical SMILES for 4-benzoylbenzenecarbothioyl chloride is O=C(c1ccccc1)c1ccc(C(=S)Cl)cc1.
What is the InChIKey of 4-benzoylbenzenecarbothioyl chloride?
The InChIKey is SOVSRQDGJFMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClOS/c15-14(17)12-8-6-11(7-9-12)13(16)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4-benzoylbenzenecarbothioyl chloride?
4-benzoylbenzenecarbothioyl chloride has a molecular weight of 260.75 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylbenzenecarbothioyl chloride is sourced from PubChem (CID 163969608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).