2-(2-methylsulfonylethylsulfanyl)acetonitrile

C5H9NO2S2 — CID 63658665

IUPAC2-(2-methylsulfonylethylsulfanyl)acetonitrile
SMILESCS(=O)(=O)CCSCC#N
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)5-4-9-3-2-6/h3-5H2,1H3
InChIKeyPXUSGDZGYOTOLR-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.29
Rot. Bonds4

About 2-(2-methylsulfonylethylsulfanyl)acetonitrile

2-(2-methylsulfonylethylsulfanyl)acetonitrile (PubChem CID 63658665) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfanyl)acetonitrile
PubChem CID63658665
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name2-(2-methylsulfonylethylsulfanyl)acetonitrile
SMILESCS(=O)(=O)CCSCC#N
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)5-4-9-3-2-6/h3-5H2,1H3
InChIKeyPXUSGDZGYOTOLR-UHFFFAOYSA-N
XLogP0.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.29
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 2-(2-methylsulfonylethylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-methylsulfonylethylsulfanyl)acetonitrile (CID 63658665) is 2-(2-methylsulfonylethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfonylethylsulfanyl)acetonitrile is CS(=O)(=O)CCSCC#N.
What is the InChIKey of 2-(2-methylsulfonylethylsulfanyl)acetonitrile?
The InChIKey is PXUSGDZGYOTOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-10(7,8)5-4-9-3-2-6/h3-5H2,1H3.
What are the key properties of 2-(2-methylsulfonylethylsulfanyl)acetonitrile?
2-(2-methylsulfonylethylsulfanyl)acetonitrile has a molecular weight of 179.27 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfanyl)acetonitrile is sourced from PubChem (CID 63658665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).