2-[chloro-(3-methylcyclohexyl)methyl]thiophene

C12H17ClS — CID 131021308

IUPAC2-[chloro-(3-methylcyclohexyl)methyl]thiophene
SMILESCC1CCCC(C(Cl)c2cccs2)C1
InChIInChI=1S/C12H17ClS/c1-9-4-2-5-10(8-9)12(13)11-6-3-7-14-11/h3,6-7,9-10,12H,2,4-5,8H2,1H3
InChIKeyAJPGKAYXGVPOPC-UHFFFAOYSA-N
MW228.79 g/mol
LogP4.85
Rot. Bonds2

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

2-[chloro-(3-methylcyclohexyl)methyl]thiophene (PubChem CID 131021308) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 2-[chloro-(3-methylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2-[chloro-(3-methylcyclohexyl)methyl]thiophene
PubChem CID131021308
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name2-[chloro-(3-methylcyclohexyl)methyl]thiophene
SMILESCC1CCCC(C(Cl)c2cccs2)C1
InChIInChI=1S/C12H17ClS/c1-9-4-2-5-10(8-9)12(13)11-6-3-7-14-11/h3,6-7,9-10,12H,2,4-5,8H2,1H3
InChIKeyAJPGKAYXGVPOPC-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 54.85
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

2-[chloro-(2-methylcyclopentyl)methyl]thiophene
CID 107181986
(3-methylcyclopentyl)-thiophen-2-ylmethanol
CID 65401338
3-methyl-N-[phenyl(thiophen-2-yl)methyl]cyclohexan-1-amine
CID 43224426
3-methyl-N-(1-thiophen-2-ylbutyl)cyclohexan-1-amine
CID 55194083
2-amino-1-(3-methylcyclohexyl)-2-thiophen-2-ylethanone
CID 116601534
(3-methylcyclohexyl)methyl 2-amino-2-thiophen-2-ylacetate
CID 114197190
2-(3-methylcyclohexyl)sulfanyl-2-thiophen-2-ylethanamine
CID 62721715
3-propan-2-yl-N-(1-thiophen-2-ylethyl)cyclohexan-1-amine
CID 107447910
3-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]cyclohexan-1-amine
CID 43775441
cyclopentyl(thiophen-2-yl)methanol
CID 43753540
1-(1-chloro-2-methylpropyl)-3-methylcyclohexane
CID 79298659
N-(dithiophen-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64733837

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-methylcyclohexyl)methyl]thiophene?
The IUPAC name of 2-[chloro-(3-methylcyclohexyl)methyl]thiophene (CID 131021308) is 2-[chloro-(3-methylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 2-[chloro-(3-methylcyclohexyl)methyl]thiophene?
The canonical SMILES for 2-[chloro-(3-methylcyclohexyl)methyl]thiophene is CC1CCCC(C(Cl)c2cccs2)C1.
What is the InChIKey of 2-[chloro-(3-methylcyclohexyl)methyl]thiophene?
The InChIKey is AJPGKAYXGVPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-9-4-2-5-10(8-9)12(13)11-6-3-7-14-11/h3,6-7,9-10,12H,2,4-5,8H2,1H3.
What are the key properties of 2-[chloro-(3-methylcyclohexyl)methyl]thiophene?
2-[chloro-(3-methylcyclohexyl)methyl]thiophene has a molecular weight of 228.79 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-methylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 131021308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).