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

C13H12BrClS2 — CID 102835661

IUPAC3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
SMILESCSc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1
InChIInChI=1S/C13H12BrClS2/c1-8-11(14)7-12(17-8)13(15)9-3-5-10(16-2)6-4-9/h3-7,13H,1-2H3
InChIKeyWQMUFHISPSTLBJ-UHFFFAOYSA-N
MW347.73 g/mol
LogP5.87
Rot. Bonds3

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

3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene (PubChem CID 102835661) has the molecular formula C13H12BrClS2 and a molecular weight of 347.73 g/mol. Its IUPAC name is 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
PubChem CID102835661
Molecular FormulaC13H12BrClS2
Molecular Weight347.73 g/mol
Exact Mass345.93
IUPAC Name3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
SMILESCSc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1
InChIInChI=1S/C13H12BrClS2/c1-8-11(14)7-12(17-8)13(15)9-3-5-10(16-2)6-4-9/h3-7,13H,1-2H3
InChIKeyWQMUFHISPSTLBJ-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.73
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene
CID 102837148
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene (CID 102835661) is 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene is CSc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1.
What is the InChIKey of 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene?
The InChIKey is WQMUFHISPSTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS2/c1-8-11(14)7-12(17-8)13(15)9-3-5-10(16-2)6-4-9/h3-7,13H,1-2H3.
What are the key properties of 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene?
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene has a molecular weight of 347.73 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).