2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride

C12H15ClOS — CID 82041694

IUPAC2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride
SMILESCc1cc(C)cc(SC(C)(C)C(=O)Cl)c1
InChIInChI=1S/C12H15ClOS/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3
InChIKeySSDWTWTYBQGEEN-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.94
Rot. Bonds3

About 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride

2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride (PubChem CID 82041694) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride
PubChem CID82041694
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride
SMILESCc1cc(C)cc(SC(C)(C)C(=O)Cl)c1
InChIInChI=1S/C12H15ClOS/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3
InChIKeySSDWTWTYBQGEEN-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 ≤ 500242.77
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 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride?
The IUPAC name of 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride (CID 82041694) is 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride.
What is the SMILES notation for 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride?
The canonical SMILES for 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride is Cc1cc(C)cc(SC(C)(C)C(=O)Cl)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride?
The InChIKey is SSDWTWTYBQGEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride?
2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride has a molecular weight of 242.77 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 2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride is sourced from PubChem (CID 82041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).