4-(3-oxobutylsulfonyl)butanenitrile

C8H13NO3S — CID 82531592

IUPAC4-(3-oxobutylsulfonyl)butanenitrile
SMILESCC(=O)CCS(=O)(=O)CCCC#N
InChIInChI=1S/C8H13NO3S/c1-8(10)4-7-13(11,12)6-3-2-5-9/h2-4,6-7H2,1H3
InChIKeyHYESYECOVZWRQR-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.68
Rot. Bonds6

About 4-(3-oxobutylsulfonyl)butanenitrile

4-(3-oxobutylsulfonyl)butanenitrile (PubChem CID 82531592) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-(3-oxobutylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(3-oxobutylsulfonyl)butanenitrile
PubChem CID82531592
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-(3-oxobutylsulfonyl)butanenitrile
SMILESCC(=O)CCS(=O)(=O)CCCC#N
InChIInChI=1S/C8H13NO3S/c1-8(10)4-7-13(11,12)6-3-2-5-9/h2-4,6-7H2,1H3
InChIKeyHYESYECOVZWRQR-UHFFFAOYSA-N
XLogP0.68
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.68
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 4-(3-oxobutylsulfonyl)butanenitrile?
The IUPAC name of 4-(3-oxobutylsulfonyl)butanenitrile (CID 82531592) is 4-(3-oxobutylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(3-oxobutylsulfonyl)butanenitrile?
The canonical SMILES for 4-(3-oxobutylsulfonyl)butanenitrile is CC(=O)CCS(=O)(=O)CCCC#N.
What is the InChIKey of 4-(3-oxobutylsulfonyl)butanenitrile?
The InChIKey is HYESYECOVZWRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-8(10)4-7-13(11,12)6-3-2-5-9/h2-4,6-7H2,1H3.
What are the key properties of 4-(3-oxobutylsulfonyl)butanenitrile?
4-(3-oxobutylsulfonyl)butanenitrile has a molecular weight of 203.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutylsulfonyl)butanenitrile is sourced from PubChem (CID 82531592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).