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

C12H9Br2ClS2 — CID 102837148

IUPAC3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene
SMILESCSc1ccc(C(Br)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C12H9Br2ClS2/c1-16-8-4-2-7(3-5-8)11(14)10-6-9(13)12(15)17-10/h2-6,11H,1H3
InChIKeyKDFGRWPYYNPSEE-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.37
Rot. Bonds3

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

3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene (PubChem CID 102837148) has the molecular formula C12H9Br2ClS2 and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene
PubChem CID102837148
Molecular FormulaC12H9Br2ClS2
Molecular Weight412.60 g/mol
Exact Mass409.82
IUPAC Name3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene
SMILESCSc1ccc(C(Br)c2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C12H9Br2ClS2/c1-16-8-4-2-7(3-5-8)11(14)10-6-9(13)12(15)17-10/h2-6,11H,1H3
InChIKeyKDFGRWPYYNPSEE-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.37
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

N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
3-bromo-5-[bromo-(3-bromophenyl)methyl]-2-chlorothiophene
CID 102836839
5-[bromo-(4-propan-2-ylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764996
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
3-bromo-5-[bromo-(2,6-dichlorophenyl)methyl]-2-chlorothiophene
CID 102836792
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
CID 102836721
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-chlorothiophene
CID 102836918
3-bromo-5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chlorothiophene
CID 102836767
3-bromo-5-(1-bromo-2,2-dimethylpropyl)-2-chlorothiophene
CID 102837073
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
(4-bromo-5-chlorothiophen-2-yl)-(4-bromophenyl)methanamine
CID 102828019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene (CID 102837148) is 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene is CSc1ccc(C(Br)c2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene?
The InChIKey is KDFGRWPYYNPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClS2/c1-16-8-4-2-7(3-5-8)11(14)10-6-9(13)12(15)17-10/h2-6,11H,1H3.
What are the key properties of 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene?
3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene has a molecular weight of 412.60 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(4-methylsulfanylphenyl)methyl]-2-chlorothiophene is sourced from PubChem (CID 102837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).