4-(2,3-dihydroxypropylsulfonyl)butanenitrile

C7H13NO4S — CID 82183201

IUPAC4-(2,3-dihydroxypropylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C7H13NO4S/c8-3-1-2-4-13(11,12)6-7(10)5-9/h7,9-10H,1-2,4-6H2
InChIKeyZQWAXQAFQKTONM-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.94
Rot. Bonds6

About 4-(2,3-dihydroxypropylsulfonyl)butanenitrile

4-(2,3-dihydroxypropylsulfonyl)butanenitrile (PubChem CID 82183201) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfonyl)butanenitrile
PubChem CID82183201
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-(2,3-dihydroxypropylsulfonyl)butanenitrile
SMILESN#CCCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C7H13NO4S/c8-3-1-2-4-13(11,12)6-7(10)5-9/h7,9-10H,1-2,4-6H2
InChIKeyZQWAXQAFQKTONM-UHFFFAOYSA-N
XLogP-0.94
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydroxypropylsulfonyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfonyl)butanenitrile?
The IUPAC name of 4-(2,3-dihydroxypropylsulfonyl)butanenitrile (CID 82183201) is 4-(2,3-dihydroxypropylsulfonyl)butanenitrile.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfonyl)butanenitrile?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfonyl)butanenitrile is N#CCCCS(=O)(=O)CC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfonyl)butanenitrile?
The InChIKey is ZQWAXQAFQKTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c8-3-1-2-4-13(11,12)6-7(10)5-9/h7,9-10H,1-2,4-6H2.
What are the key properties of 4-(2,3-dihydroxypropylsulfonyl)butanenitrile?
4-(2,3-dihydroxypropylsulfonyl)butanenitrile has a molecular weight of 207.25 g/mol, XLogP of -0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfonyl)butanenitrile is sourced from PubChem (CID 82183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).