3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene

C10H14BrClS — CID 80535903

IUPAC3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
SMILESCCC(C)(C)C(Cl)c1sccc1Br
InChIInChI=1S/C10H14BrClS/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3
InChIKeyWCCHBDKNHRVOSG-UHFFFAOYSA-N
MW281.65 g/mol
LogP5.23
Rot. Bonds3

About 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene

3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene (PubChem CID 80535903) has the molecular formula C10H14BrClS and a molecular weight of 281.65 g/mol. Its IUPAC name is 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene.

Molecular Properties

Compound Name3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
PubChem CID80535903
Molecular FormulaC10H14BrClS
Molecular Weight281.65 g/mol
Exact Mass279.97
IUPAC Name3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
SMILESCCC(C)(C)C(Cl)c1sccc1Br
InChIInChI=1S/C10H14BrClS/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3
InChIKeyWCCHBDKNHRVOSG-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.65
LogP ≤ 55.23
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-2,2-dimethylbutyl)thiophene
CID 80530259
1-(3-bromothiophen-2-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 80536067
3-bromo-2-(1-chloro-2,2,3,3-tetrafluoropropyl)thiophene
CID 80537320
2-(aminomethyl)-1-(3-bromothiophen-2-yl)-2-methylbutan-1-ol
CID 115381489
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
1-(3-bromothiophen-2-yl)-2-ethyl-2-methoxybutan-1-amine
CID 116760534
1-[1-(3-bromothiophen-2-yl)ethylamino]-2-methylbutan-2-ol
CID 65108419
1-(3-bromothiophen-2-yl)-2-ethoxy-2-methylpropan-1-amine
CID 116726184
3-bromo-2-[chloro(cyclopropyl)methyl]thiophene
CID 80536056
3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene
CID 63800008
1-(3-chlorothiophen-2-yl)-2,2-dimethylbutan-1-ol
CID 80530613
1-(3-bromothiophen-2-yl)-N-ethyl-2-methoxy-2-methylbutan-1-amine
CID 116757917

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The IUPAC name of 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene (CID 80535903) is 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene.
What is the SMILES notation for 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The canonical SMILES for 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene is CCC(C)(C)C(Cl)c1sccc1Br.
What is the InChIKey of 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The InChIKey is WCCHBDKNHRVOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClS/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3.
What are the key properties of 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene?
3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene has a molecular weight of 281.65 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene is sourced from PubChem (CID 80535903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).