2-[chloro(cyclohexyl)methyl]-1-benzothiophene

C15H17ClS — CID 66778612

IUPAC2-[chloro(cyclohexyl)methyl]-1-benzothiophene
SMILESClC(c1cc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C15H17ClS/c16-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)17-14/h4-5,8-11,15H,1-3,6-7H2
InChIKeyJXBCKPKQTCAZAT-UHFFFAOYSA-N
MW264.82 g/mol
LogP5.76
Rot. Bonds2

About 2-[chloro(cyclohexyl)methyl]-1-benzothiophene

2-[chloro(cyclohexyl)methyl]-1-benzothiophene (PubChem CID 66778612) has the molecular formula C15H17ClS and a molecular weight of 264.82 g/mol. Its IUPAC name is 2-[chloro(cyclohexyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro(cyclohexyl)methyl]-1-benzothiophene
PubChem CID66778612
Molecular FormulaC15H17ClS
Molecular Weight264.82 g/mol
Exact Mass264.07
IUPAC Name2-[chloro(cyclohexyl)methyl]-1-benzothiophene
SMILESClC(c1cc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C15H17ClS/c16-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)17-14/h4-5,8-11,15H,1-3,6-7H2
InChIKeyJXBCKPKQTCAZAT-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.82
LogP ≤ 55.76
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

N-[1-benzothiophen-2-yl(cycloheptyl)methyl]propan-1-amine
CID 105027903
[1-(1-benzothiophen-2-yl)-2-cyclopentylethyl]hydrazine
CID 105299057
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
1-(1-benzothiophen-2-yl)-2-cyclobutylethanol
CID 115802429
1-(1-benzothiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 114193144
1-(1-benzothiophen-2-yl)-3-cyclopentylpropan-1-ol
CID 143223012
N-[1-(1-benzothiophen-2-yl)ethyl]-1-cyclopropylethanamine
CID 113250231
1-[1-[1-(1-benzothiophen-2-yl)ethyl]piperidin-4-yl]ethanamine
CID 114910264
1-(1-benzothiophen-2-yl)-2-cyclobutyl-N-ethylethanamine
CID 115863688
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methylcyclohexan-1-amine
CID 104982899
N-[1-(1-benzothiophen-2-yl)ethyl]oxan-4-amine
CID 115718255
1-(1-benzothiophen-2-yl)-1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 104991075

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(cyclohexyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[chloro(cyclohexyl)methyl]-1-benzothiophene (CID 66778612) is 2-[chloro(cyclohexyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[chloro(cyclohexyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[chloro(cyclohexyl)methyl]-1-benzothiophene is ClC(c1cc2ccccc2s1)C1CCCCC1.
What is the InChIKey of 2-[chloro(cyclohexyl)methyl]-1-benzothiophene?
The InChIKey is JXBCKPKQTCAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClS/c16-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)17-14/h4-5,8-11,15H,1-3,6-7H2.
What are the key properties of 2-[chloro(cyclohexyl)methyl]-1-benzothiophene?
2-[chloro(cyclohexyl)methyl]-1-benzothiophene has a molecular weight of 264.82 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(cyclohexyl)methyl]-1-benzothiophene is sourced from PubChem (CID 66778612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).