3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene

C12H15BrCl2S — CID 102836229

IUPAC3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
SMILESCC1CCC(C(Cl)c2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H15BrCl2S/c1-7-2-4-8(5-3-7)11(14)10-6-9(13)12(15)16-10/h6-8,11H,2-5H2,1H3
InChIKeyPCKNYLOUGAEXMI-UHFFFAOYSA-N
MW342.13 g/mol
LogP6.27
Rot. Bonds2

About 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene

3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene (PubChem CID 102836229) has the molecular formula C12H15BrCl2S and a molecular weight of 342.13 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
PubChem CID102836229
Molecular FormulaC12H15BrCl2S
Molecular Weight342.13 g/mol
Exact Mass339.95
IUPAC Name3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
SMILESCC1CCC(C(Cl)c2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H15BrCl2S/c1-7-2-4-8(5-3-7)11(14)10-6-9(13)12(15)16-10/h6-8,11H,2-5H2,1H3
InChIKeyPCKNYLOUGAEXMI-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.13
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)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

Related Compounds

3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 102828405
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclopropyl-N-methylpropan-1-amine
CID 102828326
3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
CID 102835490
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
3-bromo-2-chloro-5-(1-chloro-2-cycloheptylethyl)thiophene
CID 102836528
3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
CID 102836582
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
3-bromo-5-(1-bromo-2,2-dimethylpropyl)-2-chlorothiophene
CID 102837073
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102828614
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene (CID 102836229) is 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene is CC1CCC(C(Cl)c2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene?
The InChIKey is PCKNYLOUGAEXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2S/c1-7-2-4-8(5-3-7)11(14)10-6-9(13)12(15)16-10/h6-8,11H,2-5H2,1H3.
What are the key properties of 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene?
3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene has a molecular weight of 342.13 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 102836229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).