2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene

C9H11Br2ClS — CID 80534293

IUPAC2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene
SMILESCC(C)(C)C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H11Br2ClS/c1-9(2,3)7(12)6-4-5(10)8(11)13-6/h4,7H,1-3H3
InChIKeyBJKNMWXUMPHYPM-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.60
Rot. Bonds1

About 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene

2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene (PubChem CID 80534293) has the molecular formula C9H11Br2ClS and a molecular weight of 346.52 g/mol. Its IUPAC name is 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene
PubChem CID80534293
Molecular FormulaC9H11Br2ClS
Molecular Weight346.52 g/mol
Exact Mass343.86
IUPAC Name2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene
SMILESCC(C)(C)C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H11Br2ClS/c1-9(2,3)7(12)6-4-5(10)8(11)13-6/h4,7H,1-3H3
InChIKeyBJKNMWXUMPHYPM-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.60
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

(2S)-2-chloro-2-(4,5-dibromothiophen-2-yl)acetaldehyde
CID 175222168
3-bromo-2-chloro-5-(1-chloro-2,2-difluoropropyl)thiophene
CID 130605196
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
2,3-dibromo-5-(1-bromo-2,2-dimethylbutyl)thiophene
CID 80534571
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
1-(4,5-dibromothiophen-2-yl)-2,2-dimethylbutan-1-amine
CID 80533046
1-(4,5-dibromothiophen-2-yl)-3-methylbutane-1,2-diamine
CID 130870793
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
CID 80538747
1-(4,5-dibromothiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 80532967
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
1-(4,5-dibromothiophen-2-yl)ethylhydrazine
CID 105282646

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene?
The IUPAC name of 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene (CID 80534293) is 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene.
What is the SMILES notation for 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene?
The canonical SMILES for 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene is CC(C)(C)C(Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene?
The InChIKey is BJKNMWXUMPHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2ClS/c1-9(2,3)7(12)6-4-5(10)8(11)13-6/h4,7H,1-3H3.
What are the key properties of 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene?
2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene has a molecular weight of 346.52 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-(1-chloro-2,2-dimethylpropyl)thiophene is sourced from PubChem (CID 80534293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).