3-(3-hydroxypropylsulfonyl)propanenitrile

C6H11NO3S — CID 82181602

IUPAC3-(3-hydroxypropylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CCCO
InChIInChI=1S/C6H11NO3S/c7-3-1-5-11(9,10)6-2-4-8/h8H,1-2,4-6H2
InChIKeyXVKCSYLJLNXBHC-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.30
Rot. Bonds5

About 3-(3-hydroxypropylsulfonyl)propanenitrile

3-(3-hydroxypropylsulfonyl)propanenitrile (PubChem CID 82181602) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfonyl)propanenitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfonyl)propanenitrile
PubChem CID82181602
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name3-(3-hydroxypropylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CCCO
InChIInChI=1S/C6H11NO3S/c7-3-1-5-11(9,10)6-2-4-8/h8H,1-2,4-6H2
InChIKeyXVKCSYLJLNXBHC-UHFFFAOYSA-N
XLogP-0.30
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfonyl)propanenitrile?
The IUPAC name of 3-(3-hydroxypropylsulfonyl)propanenitrile (CID 82181602) is 3-(3-hydroxypropylsulfonyl)propanenitrile.
What is the SMILES notation for 3-(3-hydroxypropylsulfonyl)propanenitrile?
The canonical SMILES for 3-(3-hydroxypropylsulfonyl)propanenitrile is N#CCCS(=O)(=O)CCCO.
What is the InChIKey of 3-(3-hydroxypropylsulfonyl)propanenitrile?
The InChIKey is XVKCSYLJLNXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c7-3-1-5-11(9,10)6-2-4-8/h8H,1-2,4-6H2.
What are the key properties of 3-(3-hydroxypropylsulfonyl)propanenitrile?
3-(3-hydroxypropylsulfonyl)propanenitrile has a molecular weight of 177.22 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfonyl)propanenitrile is sourced from PubChem (CID 82181602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).