2-methyl-3-pentylsulfonylpropanenitrile

C9H17NO2S — CID 107766791

IUPAC2-methyl-3-pentylsulfonylpropanenitrile
SMILESCCCCCS(=O)(=O)CC(C)C#N
InChIInChI=1S/C9H17NO2S/c1-3-4-5-6-13(11,12)8-9(2)7-10/h9H,3-6,8H2,1-2H3
InChIKeyNYJNLGZDFOROQS-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.75
Rot. Bonds6

About 2-methyl-3-pentylsulfonylpropanenitrile

2-methyl-3-pentylsulfonylpropanenitrile (PubChem CID 107766791) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-methyl-3-pentylsulfonylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-pentylsulfonylpropanenitrile
PubChem CID107766791
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-methyl-3-pentylsulfonylpropanenitrile
SMILESCCCCCS(=O)(=O)CC(C)C#N
InChIInChI=1S/C9H17NO2S/c1-3-4-5-6-13(11,12)8-9(2)7-10/h9H,3-6,8H2,1-2H3
InChIKeyNYJNLGZDFOROQS-UHFFFAOYSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pentylsulfonylbutanenitrile
CID 107766802
2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372441
1-ethylsulfonylheptane
CID 19089519
1-octylsulfonylnonane
CID 19089492
N-methyl-1-pentylsulfonylpropan-2-amine
CID 107758535
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-propan-2-ylsulfonylhexane
CID 59079246
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
1-butan-2-ylsulfonylpentane
CID 159645630
dodecylsulfonylformonitrile
CID 18324179
3-butylsulfonyl-2-methylpropan-1-amine
CID 64698847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pentylsulfonylpropanenitrile?
The IUPAC name of 2-methyl-3-pentylsulfonylpropanenitrile (CID 107766791) is 2-methyl-3-pentylsulfonylpropanenitrile.
What is the SMILES notation for 2-methyl-3-pentylsulfonylpropanenitrile?
The canonical SMILES for 2-methyl-3-pentylsulfonylpropanenitrile is CCCCCS(=O)(=O)CC(C)C#N.
What is the InChIKey of 2-methyl-3-pentylsulfonylpropanenitrile?
The InChIKey is NYJNLGZDFOROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-4-5-6-13(11,12)8-9(2)7-10/h9H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-3-pentylsulfonylpropanenitrile?
2-methyl-3-pentylsulfonylpropanenitrile has a molecular weight of 203.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pentylsulfonylpropanenitrile is sourced from PubChem (CID 107766791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).