3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene

C12H9Br2ClS — CID 63800008

IUPAC3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene
SMILESClC(Cc1ccc(Br)cc1)c1sccc1Br
InChIInChI=1S/C12H9Br2ClS/c13-9-3-1-8(2-4-9)7-11(15)12-10(14)5-6-16-12/h1-6,11H,7H2
InChIKeySXIAITAXJNSMFQ-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.80
Rot. Bonds3

About 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene

3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene (PubChem CID 63800008) has the molecular formula C12H9Br2ClS and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene
PubChem CID63800008
Molecular FormulaC12H9Br2ClS
Molecular Weight380.53 g/mol
Exact Mass377.85
IUPAC Name3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene
SMILESClC(Cc1ccc(Br)cc1)c1sccc1Br
InChIInChI=1S/C12H9Br2ClS/c13-9-3-1-8(2-4-9)7-11(15)12-10(14)5-6-16-12/h1-6,11H,7H2
InChIKeySXIAITAXJNSMFQ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.80
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

4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
CID 66460593
3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
CID 63799658
2-(4-bromophenyl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 63797423
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 63796464
2-(4-bromophenyl)-1-(3-chlorothiophen-2-yl)ethanol
CID 80530275
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
CID 66459778
2-bromo-4-[2-(4-bromophenyl)-1-chloroethyl]thiophene
CID 107965739
3-bromo-2-(1-chloro-2-cyclopentylethyl)thiophene
CID 80536031
3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
CID 80535928
1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
CID 55239745
3-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
CID 80535903
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene?
The IUPAC name of 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene (CID 63800008) is 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene?
The canonical SMILES for 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene is ClC(Cc1ccc(Br)cc1)c1sccc1Br.
What is the InChIKey of 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene?
The InChIKey is SXIAITAXJNSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClS/c13-9-3-1-8(2-4-9)7-11(15)12-10(14)5-6-16-12/h1-6,11H,7H2.
What are the key properties of 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene?
3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene has a molecular weight of 380.53 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(4-bromophenyl)-1-chloroethyl]thiophene is sourced from PubChem (CID 63800008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).