2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene

C12H17ClS — CID 102642093

IUPAC2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene
SMILESC=CC(C)(CCl)Cc1ccc(CC)s1
InChIInChI=1S/C12H17ClS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3
InChIKeyLSRGJKKIHLONTR-UHFFFAOYSA-N
MW228.79 g/mol
LogP4.28
Rot. Bonds5

About 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene

2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene (PubChem CID 102642093) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene
PubChem CID102642093
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene
SMILESC=CC(C)(CCl)Cc1ccc(CC)s1
InChIInChI=1S/C12H17ClS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3
InChIKeyLSRGJKKIHLONTR-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene 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 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene (CID 102642093) is 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene is C=CC(C)(CCl)Cc1ccc(CC)s1.
What is the InChIKey of 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The InChIKey is LSRGJKKIHLONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3.
What are the key properties of 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene has a molecular weight of 228.79 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene is sourced from PubChem (CID 102642093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).