3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride

C15H19ClOS — CID 125469440

IUPAC3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C(C)C)c1SC1CC1
InChIInChI=1S/C15H19ClOS/c1-4-11-13(15(16)17)8-7-12(9(2)3)14(11)18-10-5-6-10/h7-10H,4-6H2,1-3H3
InChIKeyVXNTVCQXMMIVKR-UHFFFAOYSA-N
MW282.84 g/mol
LogP5.01
Rot. Bonds5

About 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride

3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride (PubChem CID 125469440) has the molecular formula C15H19ClOS and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride.

Molecular Properties

Compound Name3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride
PubChem CID125469440
Molecular FormulaC15H19ClOS
Molecular Weight282.84 g/mol
Exact Mass282.08
IUPAC Name3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C(C)C)c1SC1CC1
InChIInChI=1S/C15H19ClOS/c1-4-11-13(15(16)17)8-7-12(9(2)3)14(11)18-10-5-6-10/h7-10H,4-6H2,1-3H3
InChIKeyVXNTVCQXMMIVKR-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
CID 125469373
4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
CID 125469252
3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride
CID 125469505
2-propan-2-ylbenzene-1,4-dicarbonyl chloride
CID 139767671
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-(2-methylpentan-3-yl)benzoyl chloride
CID 54322055
2-butan-2-ylbenzene-1,3-dicarbonyl chloride
CID 139767662
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
4-cyclopropyl-2-ethoxybenzoyl chloride
CID 86612889
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997
2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
CID 125468442
2-ethylbenzene-1,4-dicarbonyl chloride
CID 19915511

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride?
The IUPAC name of 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride (CID 125469440) is 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride.
What is the SMILES notation for 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride?
The canonical SMILES for 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride is CCc1c(C(=O)Cl)ccc(C(C)C)c1SC1CC1.
What is the InChIKey of 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride?
The InChIKey is VXNTVCQXMMIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClOS/c1-4-11-13(15(16)17)8-7-12(9(2)3)14(11)18-10-5-6-10/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride?
3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride has a molecular weight of 282.84 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride is sourced from PubChem (CID 125469440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).