2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene

C13H11BrCl2S — CID 79430000

IUPAC2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
SMILESClc1cccc(C(CBr)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C13H11BrCl2S/c14-8-10(7-12-4-5-13(16)17-12)9-2-1-3-11(15)6-9/h1-6,10H,7-8H2
InChIKeyIJHVOPSRYXMRKM-UHFFFAOYSA-N
MW350.11 g/mol
LogP5.78
Rot. Bonds4

About 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene

2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene (PubChem CID 79430000) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
PubChem CID79430000
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
SMILESClc1cccc(C(CBr)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C13H11BrCl2S/c14-8-10(7-12-4-5-13(16)17-12)9-2-1-3-11(15)6-9/h1-6,10H,7-8H2
InChIKeyIJHVOPSRYXMRKM-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 55.78
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-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene
CID 79434777
1-[3-bromo-2-(3-chlorophenyl)propyl]-2,3-dichlorobenzene
CID 107310833
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
1-[3-bromo-2-(3-chlorophenyl)propyl]-3,5-difluorobenzene
CID 105410987
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
CID 79432265
2-(3-bromophenyl)-3-(5-chlorothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79442751
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
CID 79432715
2-(3-chlorophenyl)-3-(5-ethylthiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79433672
2-[3-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
1-[3-bromo-2-(3-methylphenyl)propyl]-2,4-dichlorobenzene
CID 79423428
1-chloro-3-(1,2,3-tribromopropyl)benzene
CID 151882586
2-(3-chlorophenyl)-3-(1,3-thiazol-5-yl)propan-1-ol
CID 112645258

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene?
The IUPAC name of 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene (CID 79430000) is 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene.
What is the SMILES notation for 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene?
The canonical SMILES for 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene is Clc1cccc(C(CBr)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene?
The InChIKey is IJHVOPSRYXMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c14-8-10(7-12-4-5-13(16)17-12)9-2-1-3-11(15)6-9/h1-6,10H,7-8H2.
What are the key properties of 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene?
2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene has a molecular weight of 350.11 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene is sourced from PubChem (CID 79430000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).