4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene

C12H19ClS — CID 65102071

IUPAC4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene
SMILESCc1cc(CCC(Cl)C(C)(C)C)cs1
InChIInChI=1S/C12H19ClS/c1-9-7-10(8-14-9)5-6-11(13)12(2,3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyGQSMTQHTJMACFY-UHFFFAOYSA-N
MW230.80 g/mol
LogP4.64
Rot. Bonds3

About 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene

4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene (PubChem CID 65102071) has the molecular formula C12H19ClS and a molecular weight of 230.80 g/mol. Its IUPAC name is 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene.

Molecular Properties

Compound Name4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene
PubChem CID65102071
Molecular FormulaC12H19ClS
Molecular Weight230.80 g/mol
Exact Mass230.09
IUPAC Name4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene
SMILESCc1cc(CCC(Cl)C(C)(C)C)cs1
InChIInChI=1S/C12H19ClS/c1-9-7-10(8-14-9)5-6-11(13)12(2,3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyGQSMTQHTJMACFY-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.80
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene?
The IUPAC name of 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene (CID 65102071) is 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene.
What is the SMILES notation for 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene?
The canonical SMILES for 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene is Cc1cc(CCC(Cl)C(C)(C)C)cs1.
What is the InChIKey of 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene?
The InChIKey is GQSMTQHTJMACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClS/c1-9-7-10(8-14-9)5-6-11(13)12(2,3)4/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene?
4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene has a molecular weight of 230.80 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4,4-dimethylpentyl)-2-methylthiophene is sourced from PubChem (CID 65102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).