3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride

C12H13ClOS — CID 125469253

IUPAC3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C)c1SC1CC1
InChIInChI=1S/C12H13ClOS/c1-7-3-6-10(12(13)14)8(2)11(7)15-9-4-5-9/h3,6,9H,4-5H2,1-2H3
InChIKeyIUIHCSABBIHKHV-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.94
Rot. Bonds3

About 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride

3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride (PubChem CID 125469253) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride.

Molecular Properties

Compound Name3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride
PubChem CID125469253
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C)c1SC1CC1
InChIInChI=1S/C12H13ClOS/c1-7-3-6-10(12(13)14)8(2)11(7)15-9-4-5-9/h3,6,9H,4-5H2,1-2H3
InChIKeyIUIHCSABBIHKHV-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.94
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 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride?
The IUPAC name of 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride (CID 125469253) is 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride.
What is the SMILES notation for 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride?
The canonical SMILES for 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride is Cc1ccc(C(=O)Cl)c(C)c1SC1CC1.
What is the InChIKey of 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride?
The InChIKey is IUIHCSABBIHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-7-3-6-10(12(13)14)8(2)11(7)15-9-4-5-9/h3,6,9H,4-5H2,1-2H3.
What are the key properties of 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride?
3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride has a molecular weight of 240.75 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfanyl-2,4-dimethylbenzoyl chloride is sourced from PubChem (CID 125469253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).