4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene

C8H11BrO2S3 — CID 63659242

IUPAC4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene
SMILESCS(=O)(=O)CCSCc1cc(Br)cs1
InChIInChI=1S/C8H11BrO2S3/c1-14(10,11)3-2-12-6-8-4-7(9)5-13-8/h4-5H,2-3,6H2,1H3
InChIKeyIPHWMIOYKRJJGL-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.79
Rot. Bonds5

About 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene

4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene (PubChem CID 63659242) has the molecular formula C8H11BrO2S3 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene
PubChem CID63659242
Molecular FormulaC8H11BrO2S3
Molecular Weight315.28 g/mol
Exact Mass313.91
IUPAC Name4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene
SMILESCS(=O)(=O)CCSCc1cc(Br)cs1
InChIInChI=1S/C8H11BrO2S3/c1-14(10,11)3-2-12-6-8-4-7(9)5-13-8/h4-5H,2-3,6H2,1H3
InChIKeyIPHWMIOYKRJJGL-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfanylmethyl)-4-bromothiophene
CID 55220268
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole
CID 79398712
[1-(4-bromothiophen-2-yl)-3-methylsulfonylpropan-2-yl]hydrazine
CID 105299404
N-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]-N-methylpropan-2-amine
CID 54978733
2-[(4-bromothiophen-2-yl)methylsulfanylmethyl]-5-chlorofuran
CID 165485688
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
CID 63658722
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
4-chloro-2-(2-methylsulfonylethylsulfanylmethyl)aniline
CID 79582439
1-(4-bromothiophen-2-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 107167355
N-[(4-bromothiophen-2-yl)methyl]-N-methylpropane-2-sulfonamide
CID 61355035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene?
The IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene (CID 63659242) is 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene is CS(=O)(=O)CCSCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene?
The InChIKey is IPHWMIOYKRJJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2S3/c1-14(10,11)3-2-12-6-8-4-7(9)5-13-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene?
4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene has a molecular weight of 315.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylethylsulfanylmethyl)thiophene is sourced from PubChem (CID 63659242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).