2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene

C12H15Cl3S — CID 63436878

IUPAC2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene
SMILESClc1cc(C(Cl)C2CCCCCC2)c(Cl)s1
InChIInChI=1S/C12H15Cl3S/c13-10-7-9(12(15)16-10)11(14)8-5-3-1-2-4-6-8/h7-8,11H,1-6H2
InChIKeyWMICANWOWLXUCF-UHFFFAOYSA-N
MW297.68 g/mol
LogP6.31
Rot. Bonds2

About 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene

2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene (PubChem CID 63436878) has the molecular formula C12H15Cl3S and a molecular weight of 297.68 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene
PubChem CID63436878
Molecular FormulaC12H15Cl3S
Molecular Weight297.68 g/mol
Exact Mass296.00
IUPAC Name2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene
SMILESClc1cc(C(Cl)C2CCCCCC2)c(Cl)s1
InChIInChI=1S/C12H15Cl3S/c13-10-7-9(12(15)16-10)11(14)8-5-3-1-2-4-6-8/h7-8,11H,1-6H2
InChIKeyWMICANWOWLXUCF-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.68
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene 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 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene (CID 63436878) is 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene is Clc1cc(C(Cl)C2CCCCCC2)c(Cl)s1.
What is the InChIKey of 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene?
The InChIKey is WMICANWOWLXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3S/c13-10-7-9(12(15)16-10)11(14)8-5-3-1-2-4-6-8/h7-8,11H,1-6H2.
What are the key properties of 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene?
2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene has a molecular weight of 297.68 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene is sourced from PubChem (CID 63436878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).