2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene

C13H13BrO2S3 — CID 158418753

IUPAC2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene
SMILESCCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13BrO2S3/c1-3-10-4-5-13(17-10)18-11-6-9(14)7-12(8-11)19(2,15)16/h4-8H,3H2,1-2H3
InChIKeyMLGRUCFIMIOLLE-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.63
Rot. Bonds4

About 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene

2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene (PubChem CID 158418753) has the molecular formula C13H13BrO2S3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene.

Molecular Properties

Compound Name2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene
PubChem CID158418753
Molecular FormulaC13H13BrO2S3
Molecular Weight377.35 g/mol
Exact Mass375.93
IUPAC Name2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene
SMILESCCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C13H13BrO2S3/c1-3-10-4-5-13(17-10)18-11-6-9(14)7-12(8-11)19(2,15)16/h4-8H,3H2,1-2H3
InChIKeyMLGRUCFIMIOLLE-UHFFFAOYSA-N
XLogP4.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene?
The IUPAC name of 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene (CID 158418753) is 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene.
What is the SMILES notation for 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene?
The canonical SMILES for 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene is CCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene?
The InChIKey is MLGRUCFIMIOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S3/c1-3-10-4-5-13(17-10)18-11-6-9(14)7-12(8-11)19(2,15)16/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene?
2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene has a molecular weight of 377.35 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene is sourced from PubChem (CID 158418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).