3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile

C8H9N3OS — CID 60915039

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
SMILESCC(CC#N)Sc1nccc(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-6(2-4-9)13-8-10-5-3-7(12)11-8/h3,5-6H,2H2,1H3,(H,10,11,12)
InChIKeyNUXVCNRVJRFJQH-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.16
Rot. Bonds3

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (PubChem CID 60915039) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
PubChem CID60915039
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
SMILESCC(CC#N)Sc1nccc(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-6(2-4-9)13-8-10-5-3-7(12)11-8/h3,5-6H,2H2,1H3,(H,10,11,12)
InChIKeyNUXVCNRVJRFJQH-UHFFFAOYSA-N
XLogP1.16
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (CID 60915039) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile is CC(CC#N)Sc1nccc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The InChIKey is NUXVCNRVJRFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-6(2-4-9)13-8-10-5-3-7(12)11-8/h3,5-6H,2H2,1H3,(H,10,11,12).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile has a molecular weight of 195.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 60915039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).