3-(2,3-dihydroxypropylsulfonyl)propanenitrile

C6H11NO4S — CID 82181583

IUPAC3-(2,3-dihydroxypropylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C6H11NO4S/c7-2-1-3-12(10,11)5-6(9)4-8/h6,8-9H,1,3-5H2
InChIKeyTYGVIMCWEKPMBD-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.33
Rot. Bonds5

About 3-(2,3-dihydroxypropylsulfonyl)propanenitrile

3-(2,3-dihydroxypropylsulfonyl)propanenitrile (PubChem CID 82181583) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfonyl)propanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfonyl)propanenitrile
PubChem CID82181583
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-(2,3-dihydroxypropylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C6H11NO4S/c7-2-1-3-12(10,11)5-6(9)4-8/h6,8-9H,1,3-5H2
InChIKeyTYGVIMCWEKPMBD-UHFFFAOYSA-N
XLogP-1.33
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)propanenitrile?
The IUPAC name of 3-(2,3-dihydroxypropylsulfonyl)propanenitrile (CID 82181583) is 3-(2,3-dihydroxypropylsulfonyl)propanenitrile.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfonyl)propanenitrile?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfonyl)propanenitrile is N#CCCS(=O)(=O)CC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfonyl)propanenitrile?
The InChIKey is TYGVIMCWEKPMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c7-2-1-3-12(10,11)5-6(9)4-8/h6,8-9H,1,3-5H2.
What are the key properties of 3-(2,3-dihydroxypropylsulfonyl)propanenitrile?
3-(2,3-dihydroxypropylsulfonyl)propanenitrile has a molecular weight of 193.22 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfonyl)propanenitrile is sourced from PubChem (CID 82181583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).