2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene

C15H16BrClS — CID 79996665

IUPAC2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2ccc(C(C)C)cc2)sc1Br
InChIInChI=1S/C15H16BrClS/c1-9(2)11-4-6-12(7-5-11)14(17)13-8-10(3)15(16)18-13/h4-9,14H,1-3H3
InChIKeyIKECTUOMGWESTN-UHFFFAOYSA-N
MW343.72 g/mol
LogP6.27
Rot. Bonds3

About 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene

2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene (PubChem CID 79996665) has the molecular formula C15H16BrClS and a molecular weight of 343.72 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
PubChem CID79996665
Molecular FormulaC15H16BrClS
Molecular Weight343.72 g/mol
Exact Mass341.98
IUPAC Name2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2ccc(C(C)C)cc2)sc1Br
InChIInChI=1S/C15H16BrClS/c1-9(2)11-4-6-12(7-5-11)14(17)13-8-10(3)15(16)18-13/h4-9,14H,1-3H3
InChIKeyIKECTUOMGWESTN-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.72
LogP ≤ 56.27
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-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 79991257
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
5-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1-methyl-3H-indol-2-one
CID 79997257
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene (CID 79996665) is 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene is Cc1cc(C(Cl)c2ccc(C(C)C)cc2)sc1Br.
What is the InChIKey of 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene?
The InChIKey is IKECTUOMGWESTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClS/c1-9(2)11-4-6-12(7-5-11)14(17)13-8-10(3)15(16)18-13/h4-9,14H,1-3H3.
What are the key properties of 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene?
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene has a molecular weight of 343.72 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 79996665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).