2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene

C12H11BrO2S3 — CID 55139237

IUPAC2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
SMILESCS(=O)(=O)c1ccc(SCc2ccc(Br)s2)cc1
InChIInChI=1S/C12H11BrO2S3/c1-18(14,15)11-5-2-9(3-6-11)16-8-10-4-7-12(13)17-10/h2-7H,8H2,1H3
InChIKeyOINARASCBHOKDT-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.21
Rot. Bonds4

About 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene

2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene (PubChem CID 55139237) has the molecular formula C12H11BrO2S3 and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
PubChem CID55139237
Molecular FormulaC12H11BrO2S3
Molecular Weight363.32 g/mol
Exact Mass361.91
IUPAC Name2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
SMILESCS(=O)(=O)c1ccc(SCc2ccc(Br)s2)cc1
InChIInChI=1S/C12H11BrO2S3/c1-18(14,15)11-5-2-9(3-6-11)16-8-10-4-7-12(13)17-10/h2-7H,8H2,1H3
InChIKeyOINARASCBHOKDT-UHFFFAOYSA-N
XLogP4.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63590993
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967413
2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 62403293
1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 65326390
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 8813969
[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid
CID 63238319
(5-bromothiophen-2-yl)-(4-methylsulfonylphenyl)methanone
CID 61102051
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine
CID 79040430
N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 55360576
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene?
The IUPAC name of 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene (CID 55139237) is 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene?
The canonical SMILES for 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene is CS(=O)(=O)c1ccc(SCc2ccc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene?
The InChIKey is OINARASCBHOKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S3/c1-18(14,15)11-5-2-9(3-6-11)16-8-10-4-7-12(13)17-10/h2-7H,8H2,1H3.
What are the key properties of 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene?
2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene has a molecular weight of 363.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene is sourced from PubChem (CID 55139237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).