2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile

C9H9N3OS — CID 7527189

IUPAC2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)[nH]c2c1CCC2
InChIInChI=1S/C9H9N3OS/c10-4-5-14-8-6-2-1-3-7(6)11-9(13)12-8/h1-3,5H2,(H,11,12,13)
InChIKeyHSZWVEOLRSHAIJ-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.87
Rot. Bonds2

About 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile

2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile (PubChem CID 7527189) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile
PubChem CID7527189
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)[nH]c2c1CCC2
InChIInChI=1S/C9H9N3OS/c10-4-5-14-8-6-2-1-3-7(6)11-9(13)12-8/h1-3,5H2,(H,11,12,13)
InChIKeyHSZWVEOLRSHAIJ-UHFFFAOYSA-N
XLogP0.87
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile (CID 7527189) is 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile is N#CCSc1nc(=O)[nH]c2c1CCC2.
What is the InChIKey of 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile?
The InChIKey is HSZWVEOLRSHAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-4-5-14-8-6-2-1-3-7(6)11-9(13)12-8/h1-3,5H2,(H,11,12,13).
What are the key properties of 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile?
2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile has a molecular weight of 207.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 7527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).