4-(5-methylthiophen-2-yl)benzoyl chloride

C12H9ClOS — CID 87404032

IUPAC4-(5-methylthiophen-2-yl)benzoyl chloride
SMILESCc1ccc(-c2ccc(C(=O)Cl)cc2)s1
InChIInChI=1S/C12H9ClOS/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3
InChIKeyRUDSGIOEHPTBDS-UHFFFAOYSA-N
MW236.72 g/mol
LogP4.10
Rot. Bonds2

About 4-(5-methylthiophen-2-yl)benzoyl chloride

4-(5-methylthiophen-2-yl)benzoyl chloride (PubChem CID 87404032) has the molecular formula C12H9ClOS and a molecular weight of 236.72 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)benzoyl chloride
PubChem CID87404032
Molecular FormulaC12H9ClOS
Molecular Weight236.72 g/mol
Exact Mass236.01
IUPAC Name4-(5-methylthiophen-2-yl)benzoyl chloride
SMILESCc1ccc(-c2ccc(C(=O)Cl)cc2)s1
InChIInChI=1S/C12H9ClOS/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3
InChIKeyRUDSGIOEHPTBDS-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 54.10
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 4-(5-methylthiophen-2-yl)benzoyl chloride?
The IUPAC name of 4-(5-methylthiophen-2-yl)benzoyl chloride (CID 87404032) is 4-(5-methylthiophen-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5-methylthiophen-2-yl)benzoyl chloride is Cc1ccc(-c2ccc(C(=O)Cl)cc2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)benzoyl chloride?
The InChIKey is RUDSGIOEHPTBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClOS/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3.
What are the key properties of 4-(5-methylthiophen-2-yl)benzoyl chloride?
4-(5-methylthiophen-2-yl)benzoyl chloride has a molecular weight of 236.72 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)benzoyl chloride is sourced from PubChem (CID 87404032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).