2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene

C14H20Br2S — CID 112571194

IUPAC2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene
SMILESBrCC(CBr)(CCc1cccs1)C1CCCC1
InChIInChI=1S/C14H20Br2S/c15-10-14(11-16,12-4-1-2-5-12)8-7-13-6-3-9-17-13/h3,6,9,12H,1-2,4-5,7-8,10-11H2
InChIKeyNLGAOQBSFWWLAI-UHFFFAOYSA-N
MW380.19 g/mol
LogP5.65
Rot. Bonds6

About 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene

2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene (PubChem CID 112571194) has the molecular formula C14H20Br2S and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene.

Molecular Properties

Compound Name2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene
PubChem CID112571194
Molecular FormulaC14H20Br2S
Molecular Weight380.19 g/mol
Exact Mass377.97
IUPAC Name2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene
SMILESBrCC(CBr)(CCc1cccs1)C1CCCC1
InChIInChI=1S/C14H20Br2S/c15-10-14(11-16,12-4-1-2-5-12)8-7-13-6-3-9-17-13/h3,6,9,12H,1-2,4-5,7-8,10-11H2
InChIKeyNLGAOQBSFWWLAI-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.19
LogP ≤ 55.65
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-(4-cyclohexylbutyl)thiophene
CID 142713613
2-cyclopropyl-2-methyl-N-propan-2-yl-4-thiophen-2-ylbutan-1-amine
CID 83160239
2-[2-cyclopropyl-2-(cyclopropylmethyl)-3-thiophen-2-ylpropyl]thiophene
CID 57153297
3-cyclopentyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 106010634
1-cyclohexyl-4-thiophen-2-ylbutan-2-one
CID 114973276
1-cyclobutyl-3-thiophen-2-ylpropan-1-one
CID 64982146
2-[2-(2-bromocyclopentyl)ethyl]thiophene
CID 63774443
trans-(1S,2S)-2-[methyl(thiophen-2-ylmethyl)amino]cyclohexan-1-ol
CID 102731893
2-(bromomethyl)thiophene
CID 11829978
2-cyclopropyl-2-methyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 83159233
1-cyclopentyl-6-thiophen-2-ylhexan-3-ol
CID 114193701
1-(cyclopentylamino)-4-thiophen-2-ylbutan-2-one
CID 116559062

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene?
The IUPAC name of 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene (CID 112571194) is 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene.
What is the SMILES notation for 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene?
The canonical SMILES for 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene is BrCC(CBr)(CCc1cccs1)C1CCCC1.
What is the InChIKey of 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene?
The InChIKey is NLGAOQBSFWWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2S/c15-10-14(11-16,12-4-1-2-5-12)8-7-13-6-3-9-17-13/h3,6,9,12H,1-2,4-5,7-8,10-11H2.
What are the key properties of 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene?
2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene has a molecular weight of 380.19 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(bromomethyl)-3-cyclopentylbutyl]thiophene is sourced from PubChem (CID 112571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).