2-[(3-chlorocyclohexen-1-yl)methyl]thiophene

C11H13ClS — CID 65177226

IUPAC2-[(3-chlorocyclohexen-1-yl)methyl]thiophene
SMILESClC1C=C(Cc2cccs2)CCC1
InChIInChI=1S/C11H13ClS/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h2,5-7,10H,1,3-4,8H2
InChIKeyBXURAPXOLDXLMG-UHFFFAOYSA-N
MW212.75 g/mol
LogP4.01
Rot. Bonds2

About 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene

2-[(3-chlorocyclohexen-1-yl)methyl]thiophene (PubChem CID 65177226) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene.

Molecular Properties

Compound Name2-[(3-chlorocyclohexen-1-yl)methyl]thiophene
PubChem CID65177226
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name2-[(3-chlorocyclohexen-1-yl)methyl]thiophene
SMILESClC1C=C(Cc2cccs2)CCC1
InChIInChI=1S/C11H13ClS/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h2,5-7,10H,1,3-4,8H2
InChIKeyBXURAPXOLDXLMG-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorocyclohepten-1-yl)methyl]thiophene
CID 107383817
2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
CID 107383981
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-amine
CID 65171855
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-one
CID 65171588
3-[(5-chlorothiophen-2-yl)methyl]cyclohex-2-en-1-ol
CID 65176939
5-methyl-3-(thiophen-2-ylmethyl)cyclohex-2-en-1-amine
CID 130595910
2-chloro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 65025495
4-chloro-N-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 65023554
2-[2-(3-chlorocyclohexyl)ethyl]thiophene
CID 64515904
2-[2-(3-chlorocycloheptyl)ethyl]thiophene
CID 64507957
2-(2-thiophen-2-ylethyl)cyclohexan-1-one
CID 63773659
1-chloro-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117248156

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene?
The IUPAC name of 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene (CID 65177226) is 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene.
What is the SMILES notation for 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene?
The canonical SMILES for 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene is ClC1C=C(Cc2cccs2)CCC1.
What is the InChIKey of 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene?
The InChIKey is BXURAPXOLDXLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClS/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h2,5-7,10H,1,3-4,8H2.
What are the key properties of 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene?
2-[(3-chlorocyclohexen-1-yl)methyl]thiophene has a molecular weight of 212.75 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorocyclohexen-1-yl)methyl]thiophene is sourced from PubChem (CID 65177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).