3-pentylsulfonylbutanenitrile

C9H17NO2S — CID 107766802

IUPAC3-pentylsulfonylbutanenitrile
SMILESCCCCCS(=O)(=O)C(C)CC#N
InChIInChI=1S/C9H17NO2S/c1-3-4-5-8-13(11,12)9(2)6-7-10/h9H,3-6,8H2,1-2H3
InChIKeyRTOAFMYAORDUBI-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.89
Rot. Bonds6

About 3-pentylsulfonylbutanenitrile

3-pentylsulfonylbutanenitrile (PubChem CID 107766802) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-pentylsulfonylbutanenitrile.

Molecular Properties

Compound Name3-pentylsulfonylbutanenitrile
PubChem CID107766802
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-pentylsulfonylbutanenitrile
SMILESCCCCCS(=O)(=O)C(C)CC#N
InChIInChI=1S/C9H17NO2S/c1-3-4-5-8-13(11,12)9(2)6-7-10/h9H,3-6,8H2,1-2H3
InChIKeyRTOAFMYAORDUBI-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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

1-butan-2-ylsulfonylpentane
CID 159645630
2-pentylsulfonyl-N-prop-2-ynylpropan-1-amine
CID 107757199
2-methyl-3-pentylsulfonylpropanenitrile
CID 107766791
1-propan-2-ylsulfonylhexane
CID 59079246
3-pentylsulfonylbutan-2-amine
CID 107758703
2-octylsulfonylpropylbenzene
CID 154336475
1-[bis(methylsulfonyl)methylsulfonyl]octadecane
CID 153470196
2-octadecylsulfonylpropanoic acid
CID 22623737
2-octylsulfonylpropanoate
CID 57360053
N-(2-pentylsulfonylpropyl)aniline
CID 107757153
1-pentan-3-ylsulfonyldodecane
CID 90977253
dodecylsulfonylformonitrile
CID 18324179

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfonylbutanenitrile?
The IUPAC name of 3-pentylsulfonylbutanenitrile (CID 107766802) is 3-pentylsulfonylbutanenitrile.
What is the SMILES notation for 3-pentylsulfonylbutanenitrile?
The canonical SMILES for 3-pentylsulfonylbutanenitrile is CCCCCS(=O)(=O)C(C)CC#N.
What is the InChIKey of 3-pentylsulfonylbutanenitrile?
The InChIKey is RTOAFMYAORDUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-4-5-8-13(11,12)9(2)6-7-10/h9H,3-6,8H2,1-2H3.
What are the key properties of 3-pentylsulfonylbutanenitrile?
3-pentylsulfonylbutanenitrile has a molecular weight of 203.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfonylbutanenitrile is sourced from PubChem (CID 107766802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).