2-(3-hydroxypropylsulfonyl)acetonitrile

C5H9NO3S — CID 82181911

IUPAC2-(3-hydroxypropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCO
InChIInChI=1S/C5H9NO3S/c6-2-5-10(8,9)4-1-3-7/h7H,1,3-5H2
InChIKeyKRIXPGFWLLUUNU-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.69
Rot. Bonds4

About 2-(3-hydroxypropylsulfonyl)acetonitrile

2-(3-hydroxypropylsulfonyl)acetonitrile (PubChem CID 82181911) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfonyl)acetonitrile
PubChem CID82181911
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-(3-hydroxypropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCO
InChIInChI=1S/C5H9NO3S/c6-2-5-10(8,9)4-1-3-7/h7H,1,3-5H2
InChIKeyKRIXPGFWLLUUNU-UHFFFAOYSA-N
XLogP-0.69
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfonyl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropylsulfonyl)acetonitrile (CID 82181911) is 2-(3-hydroxypropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfonyl)acetonitrile?
The InChIKey is KRIXPGFWLLUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c6-2-5-10(8,9)4-1-3-7/h7H,1,3-5H2.
What are the key properties of 2-(3-hydroxypropylsulfonyl)acetonitrile?
2-(3-hydroxypropylsulfonyl)acetonitrile has a molecular weight of 163.20 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfonyl)acetonitrile is sourced from PubChem (CID 82181911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).