2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene

C13H11BrCl2S — CID 103405712

IUPAC2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Cl)Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(15)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3
InChIKeyROGOAOCWRMVQPO-UHFFFAOYSA-N
MW350.11 g/mol
LogP6.00
Rot. Bonds3

About 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene

2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene (PubChem CID 103405712) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene
PubChem CID103405712
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Cl)Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(15)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3
InChIKeyROGOAOCWRMVQPO-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 56.00
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-[1-bromo-2-(3-chlorophenyl)ethyl]-3-chloro-4-methylthiophene
CID 103405768
3-chloro-2-(1-chloro-2-thiophen-2-ylethyl)-4-methylthiophene
CID 103405682
1-(3-chloro-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 103402392
1-[2-(3-bromophenyl)-1-chloroethyl]-2,4-dimethylbenzene
CID 63430097
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
3-bromo-5-[2-(3-bromophenyl)-1-chloroethyl]-2-chlorothiophene
CID 102836380
1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55198133
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
CID 63799658
1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 63430706
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 103405485
2-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 103407934

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene (CID 103405712) is 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene is Cc1csc(C(Cl)Cc2cccc(Br)c2)c1Cl.
What is the InChIKey of 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene?
The InChIKey is ROGOAOCWRMVQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c1-8-7-17-13(12(8)16)11(15)6-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3.
What are the key properties of 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene?
2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene has a molecular weight of 350.11 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1-chloroethyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).