2-(1-chloro-3-methylbutyl)thiophene

C9H13ClS — CID 61085151

IUPAC2-(1-chloro-3-methylbutyl)thiophene
SMILESCC(C)CC(Cl)c1cccs1
InChIInChI=1S/C9H13ClS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7-8H,6H2,1-2H3
InChIKeyMXEJXVCJIJATBJ-UHFFFAOYSA-N
MW188.72 g/mol
LogP4.07
Rot. Bonds3

About 2-(1-chloro-3-methylbutyl)thiophene

2-(1-chloro-3-methylbutyl)thiophene (PubChem CID 61085151) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 2-(1-chloro-3-methylbutyl)thiophene.

Molecular Properties

Compound Name2-(1-chloro-3-methylbutyl)thiophene
PubChem CID61085151
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name2-(1-chloro-3-methylbutyl)thiophene
SMILESCC(C)CC(Cl)c1cccs1
InChIInChI=1S/C9H13ClS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7-8H,6H2,1-2H3
InChIKeyMXEJXVCJIJATBJ-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 54.07
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-propan-2-ylthiophene
CID 178128598
(3S)-3-chloro-3-thiophen-2-ylpropan-1-ol
CID 69099152
2,6-dimethyl-N-(1-thiophen-2-ylethyl)heptan-4-amine
CID 43104723
(3S)-3-chloro-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 89397451
4-chloro-4-thiophen-2-ylbutan-1-ol
CID 82366969
2,6-dimethyl-N-(1-thiophen-2-ylpropyl)heptan-4-amine
CID 63456212
(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol
CID 103906407
2-thiophen-2-ylpropane-1-sulfonyl chloride
CID 83642993
N-butyl-N-(2-chloro-2-thiophen-2-ylethyl)butan-1-amine
CID 82215055
2-(6-methylheptan-2-yl)thiophene
CID 141463687
3-methyl-N-(2-methylsulfanylpropyl)-1-thiophen-2-ylbutan-1-amine
CID 115895478
N-(2-fluoro-1-thiophen-2-ylethyl)propan-2-amine
CID 83817718

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3-methylbutyl)thiophene?
The IUPAC name of 2-(1-chloro-3-methylbutyl)thiophene (CID 61085151) is 2-(1-chloro-3-methylbutyl)thiophene.
What is the SMILES notation for 2-(1-chloro-3-methylbutyl)thiophene?
The canonical SMILES for 2-(1-chloro-3-methylbutyl)thiophene is CC(C)CC(Cl)c1cccs1.
What is the InChIKey of 2-(1-chloro-3-methylbutyl)thiophene?
The InChIKey is MXEJXVCJIJATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-(1-chloro-3-methylbutyl)thiophene?
2-(1-chloro-3-methylbutyl)thiophene has a molecular weight of 188.72 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3-methylbutyl)thiophene is sourced from PubChem (CID 61085151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).