2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene

C13H18BrClS — CID 80531920

IUPAC2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
SMILESClc1ccsc1C(Br)CCC1CCCCC1
InChIInChI=1S/C13H18BrClS/c14-11(13-12(15)8-9-16-13)7-6-10-4-2-1-3-5-10/h8-11H,1-7H2
InChIKeyVWZZBIAZEMIXPK-UHFFFAOYSA-N
MW321.71 g/mol
LogP6.20
Rot. Bonds4

About 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene

2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene (PubChem CID 80531920) has the molecular formula C13H18BrClS and a molecular weight of 321.71 g/mol. Its IUPAC name is 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene.

Molecular Properties

Compound Name2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
PubChem CID80531920
Molecular FormulaC13H18BrClS
Molecular Weight321.71 g/mol
Exact Mass320.00
IUPAC Name2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
SMILESClc1ccsc1C(Br)CCC1CCCCC1
InChIInChI=1S/C13H18BrClS/c14-11(13-12(15)8-9-16-13)7-6-10-4-2-1-3-5-10/h8-11H,1-7H2
InChIKeyVWZZBIAZEMIXPK-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.71
LogP ≤ 56.20
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-chloro-2-(1-chloro-3-cyclopentylpropyl)thiophene
CID 80530376
2-(1-bromo-4-methylpentyl)-3-chlorothiophene
CID 80530517
[1-(3-bromothiophen-2-yl)-3-cyclohexylpropyl]hydrazine
CID 105327876
3-chloro-2-[chloro(cyclooctyl)methyl]thiophene
CID 80530285
2-(1-bromoheptyl)-3-chlorothiophene
CID 114753686
3-bromo-2-(1-bromo-2-cyclopentylethyl)thiophene
CID 80536775
1-(3-chlorothiophen-2-yl)-2-cyclopentyl-N-ethylethanamine
CID 80528924
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
3-(2-bromo-4-cyclohexylbutyl)thiophene
CID 63543076
2-[bromo-(3-chlorothiophen-2-yl)methyl]oxane
CID 80531717
3-cyclohexyl-N-ethyl-1-(3-methylthiophen-2-yl)propan-1-amine
CID 63503466
2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
CID 80531682

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene?
The IUPAC name of 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene (CID 80531920) is 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene.
What is the SMILES notation for 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene?
The canonical SMILES for 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene is Clc1ccsc1C(Br)CCC1CCCCC1.
What is the InChIKey of 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene?
The InChIKey is VWZZBIAZEMIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClS/c14-11(13-12(15)8-9-16-13)7-6-10-4-2-1-3-5-10/h8-11H,1-7H2.
What are the key properties of 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene?
2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene has a molecular weight of 321.71 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene is sourced from PubChem (CID 80531920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).