3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene

C16H19ClS — CID 106828447

IUPAC3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene
SMILESCC1(C(Cl)c2csc3ccccc23)CCCCC1
InChIInChI=1S/C16H19ClS/c1-16(9-5-2-6-10-16)15(17)13-11-18-14-8-4-3-7-12(13)14/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyOEKOZGIMHSDRCZ-UHFFFAOYSA-N
MW278.85 g/mol
LogP6.15
Rot. Bonds2

About 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene

3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene (PubChem CID 106828447) has the molecular formula C16H19ClS and a molecular weight of 278.85 g/mol. Its IUPAC name is 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene
PubChem CID106828447
Molecular FormulaC16H19ClS
Molecular Weight278.85 g/mol
Exact Mass278.09
IUPAC Name3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene
SMILESCC1(C(Cl)c2csc3ccccc23)CCCCC1
InChIInChI=1S/C16H19ClS/c1-16(9-5-2-6-10-16)15(17)13-11-18-14-8-4-3-7-12(13)14/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyOEKOZGIMHSDRCZ-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.85
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene 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-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid
CID 129386935
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-(dibromomethyl)-1-benzothiophene
CID 175195145
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958720
2-[1-benzothiophen-3-yl(chloro)methyl]-5-ethylfuran
CID 79083766

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene (CID 106828447) is 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene is CC1(C(Cl)c2csc3ccccc23)CCCCC1.
What is the InChIKey of 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene?
The InChIKey is OEKOZGIMHSDRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClS/c1-16(9-5-2-6-10-16)15(17)13-11-18-14-8-4-3-7-12(13)14/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3.
What are the key properties of 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene?
3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene has a molecular weight of 278.85 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene is sourced from PubChem (CID 106828447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).