3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene

C16H19ClS — CID 55200427

IUPAC3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
SMILESClC(CC1CCCCC1)c1csc2ccccc12
InChIInChI=1S/C16H19ClS/c17-15(10-12-6-2-1-3-7-12)14-11-18-16-9-5-4-8-13(14)16/h4-5,8-9,11-12,15H,1-3,6-7,10H2
InChIKeyZIUMOBRBEZSQNK-UHFFFAOYSA-N
MW278.85 g/mol
LogP6.15
Rot. Bonds3

About 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene

3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene (PubChem CID 55200427) has the molecular formula C16H19ClS and a molecular weight of 278.85 g/mol. Its IUPAC name is 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
PubChem CID55200427
Molecular FormulaC16H19ClS
Molecular Weight278.85 g/mol
Exact Mass278.09
IUPAC Name3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
SMILESClC(CC1CCCCC1)c1csc2ccccc12
InChIInChI=1S/C16H19ClS/c17-15(10-12-6-2-1-3-7-12)14-11-18-16-9-5-4-8-13(14)16/h4-5,8-9,11-12,15H,1-3,6-7,10H2
InChIKeyZIUMOBRBEZSQNK-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Related Compounds

3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
1-(1-benzothiophen-3-yl)-2-cyclohexyl-N-methylethanamine
CID 43485761
1-(1-benzothiophen-3-yl)-2-cyclobutyl-N-methylethanamine
CID 115863679
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
[1-benzothiophen-3-yl(cyclohexyl)methyl]hydrazine
CID 105282068
(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
1-(1-benzothiophen-3-yl)-3-cyclohexyl-N-ethylpropan-1-amine
CID 43492319
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene?
The IUPAC name of 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene (CID 55200427) is 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene.
What is the SMILES notation for 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene?
The canonical SMILES for 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene is ClC(CC1CCCCC1)c1csc2ccccc12.
What is the InChIKey of 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene?
The InChIKey is ZIUMOBRBEZSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClS/c17-15(10-12-6-2-1-3-7-12)14-11-18-16-9-5-4-8-13(14)16/h4-5,8-9,11-12,15H,1-3,6-7,10H2.
What are the key properties of 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene?
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene has a molecular weight of 278.85 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene is sourced from PubChem (CID 55200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).