3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene

C9H12BrClS — CID 80536754

IUPAC3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene
SMILESCC(C)(CCCl)c1sccc1Br
InChIInChI=1S/C9H12BrClS/c1-9(2,4-5-11)8-7(10)3-6-12-8/h3,6H,4-5H2,1-2H3
InChIKeyKCLXJDIQNIZDKS-UHFFFAOYSA-N
MW267.62 g/mol
LogP4.42
Rot. Bonds3

About 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene

3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene (PubChem CID 80536754) has the molecular formula C9H12BrClS and a molecular weight of 267.62 g/mol. Its IUPAC name is 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene.

Molecular Properties

Compound Name3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene
PubChem CID80536754
Molecular FormulaC9H12BrClS
Molecular Weight267.62 g/mol
Exact Mass265.95
IUPAC Name3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene
SMILESCC(C)(CCCl)c1sccc1Br
InChIInChI=1S/C9H12BrClS/c1-9(2,4-5-11)8-7(10)3-6-12-8/h3,6H,4-5H2,1-2H3
InChIKeyKCLXJDIQNIZDKS-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.62
LogP ≤ 54.42
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-(3-bromothiophen-2-yl)-3-methylbutan-1-amine
CID 80537311
2-(3-bromothiophen-2-yl)-2-fluoropropan-1-amine
CID 112565119
2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene
CID 79838303
2-(1-bromo-2-methylpropan-2-yl)-3-methylthiophene
CID 83692596
N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine
CID 115215359
3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 80531932
3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
CID 80535903
2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
CID 79448344
3-bromo-2-(3-chloro-2-cyclopropyl-2-methylpropyl)thiophene
CID 83149751
4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile
CID 115481692
3-bromo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophene
CID 10480326
2-(3-chlorothiophen-2-yl)pentan-2-ol
CID 107359110

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene?
The IUPAC name of 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene (CID 80536754) is 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene.
What is the SMILES notation for 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene?
The canonical SMILES for 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene is CC(C)(CCCl)c1sccc1Br.
What is the InChIKey of 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene?
The InChIKey is KCLXJDIQNIZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClS/c1-9(2,4-5-11)8-7(10)3-6-12-8/h3,6H,4-5H2,1-2H3.
What are the key properties of 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene?
3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene has a molecular weight of 267.62 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chloro-2-methylbutan-2-yl)thiophene is sourced from PubChem (CID 80536754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).