2-methylsulfanylbenzoyl chloride

C8H7ClOS — CID 12576798

IUPAC2-methylsulfanylbenzoyl chloride
SMILESCSc1ccccc1C(=O)Cl
InChIInChI=1S/C8H7ClOS/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
InChIKeyAAWPBDPLOOSGGF-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.79
Rot. Bonds2

About 2-methylsulfanylbenzoyl chloride

2-methylsulfanylbenzoyl chloride (PubChem CID 12576798) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-methylsulfanylbenzoyl chloride.

Molecular Properties

Compound Name2-methylsulfanylbenzoyl chloride
PubChem CID12576798
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-methylsulfanylbenzoyl chloride
SMILESCSc1ccccc1C(=O)Cl
InChIInChI=1S/C8H7ClOS/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
InChIKeyAAWPBDPLOOSGGF-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzoyl chloride?
The IUPAC name of 2-methylsulfanylbenzoyl chloride (CID 12576798) is 2-methylsulfanylbenzoyl chloride.
What is the SMILES notation for 2-methylsulfanylbenzoyl chloride?
The canonical SMILES for 2-methylsulfanylbenzoyl chloride is CSc1ccccc1C(=O)Cl.
What is the InChIKey of 2-methylsulfanylbenzoyl chloride?
The InChIKey is AAWPBDPLOOSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3.
What are the key properties of 2-methylsulfanylbenzoyl chloride?
2-methylsulfanylbenzoyl chloride has a molecular weight of 186.66 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzoyl chloride is sourced from PubChem (CID 12576798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).