3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene

C9H13BrO2S3 — CID 75438260

IUPAC3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene
SMILESCCS(=O)(=O)CCSCc1sccc1Br
InChIInChI=1S/C9H13BrO2S3/c1-2-15(11,12)6-5-13-7-9-8(10)3-4-14-9/h3-4H,2,5-7H2,1H3
InChIKeyMZYYEHKQCJCASF-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.18
Rot. Bonds6

About 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene

3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene (PubChem CID 75438260) has the molecular formula C9H13BrO2S3 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene.

Molecular Properties

Compound Name3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene
PubChem CID75438260
Molecular FormulaC9H13BrO2S3
Molecular Weight329.31 g/mol
Exact Mass327.93
IUPAC Name3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene
SMILESCCS(=O)(=O)CCSCc1sccc1Br
InChIInChI=1S/C9H13BrO2S3/c1-2-15(11,12)6-5-13-7-9-8(10)3-4-14-9/h3-4H,2,5-7H2,1H3
InChIKeyMZYYEHKQCJCASF-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene?
The IUPAC name of 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene (CID 75438260) is 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene.
What is the SMILES notation for 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene?
The canonical SMILES for 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene is CCS(=O)(=O)CCSCc1sccc1Br.
What is the InChIKey of 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene?
The InChIKey is MZYYEHKQCJCASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2S3/c1-2-15(11,12)6-5-13-7-9-8(10)3-4-14-9/h3-4H,2,5-7H2,1H3.
What are the key properties of 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene?
3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene has a molecular weight of 329.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-ethylsulfonylethylsulfanylmethyl)thiophene is sourced from PubChem (CID 75438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).