2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene

C13H12BrClS — CID 107964496

IUPAC2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
SMILESCCc1ccc(C(Cl)c2csc(Br)c2)cc1
InChIInChI=1S/C13H12BrClS/c1-2-9-3-5-10(6-4-9)13(15)11-7-12(14)16-8-11/h3-8,13H,2H2,1H3
InChIKeyZHJAQJQHIFYDGL-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.40
Rot. Bonds3

About 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene

2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene (PubChem CID 107964496) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
PubChem CID107964496
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
SMILESCCc1ccc(C(Cl)c2csc(Br)c2)cc1
InChIInChI=1S/C13H12BrClS/c1-2-9-3-5-10(6-4-9)13(15)11-7-12(14)16-8-11/h3-8,13H,2H2,1H3
InChIKeyZHJAQJQHIFYDGL-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.66
LogP ≤ 55.40
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-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
2-bromo-4-[2-(4-bromophenyl)-1-chloroethyl]thiophene
CID 107965739
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
CID 80530507
2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
4-[chloro-(4-ethylphenyl)methyl]pyridine
CID 114996829
2-[chloro-(4-ethylphenyl)methyl]-4-methoxythiophene
CID 81123181
1,4-dibromo-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 55199070
4-bromo-2-chloro-1-[chloro-(4-ethylphenyl)methyl]benzene
CID 55197941
2-bromo-4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 107964507
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
CID 107964767
2-bromo-4-[chloro-(2,5-dichlorophenyl)methyl]thiophene
CID 107964544

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene?
The IUPAC name of 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene (CID 107964496) is 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene is CCc1ccc(C(Cl)c2csc(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene?
The InChIKey is ZHJAQJQHIFYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c1-2-9-3-5-10(6-4-9)13(15)11-7-12(14)16-8-11/h3-8,13H,2H2,1H3.
What are the key properties of 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene?
2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene has a molecular weight of 315.66 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene is sourced from PubChem (CID 107964496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).