3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

C11H6ClN3OS — CID 63087903

IUPAC3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C11H6ClN3OS/c12-8-5-7(6-13)1-2-9(8)17-11-14-4-3-10(16)15-11/h1-5H,(H,14,15,16)
InChIKeyWQLBQOAKACSGKN-UHFFFAOYSA-N
MW263.71 g/mol
LogP2.45
Rot. Bonds2

About 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (PubChem CID 63087903) has the molecular formula C11H6ClN3OS and a molecular weight of 263.71 g/mol. Its IUPAC name is 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
PubChem CID63087903
Molecular FormulaC11H6ClN3OS
Molecular Weight263.71 g/mol
Exact Mass262.99
IUPAC Name3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C11H6ClN3OS/c12-8-5-7(6-13)1-2-9(8)17-11-14-4-3-10(16)15-11/h1-5H,(H,14,15,16)
InChIKeyWQLBQOAKACSGKN-UHFFFAOYSA-N
XLogP2.45
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (CID 63087903) is 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is N#Cc1ccc(Sc2nccc(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The InChIKey is WQLBQOAKACSGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3OS/c12-8-5-7(6-13)1-2-9(8)17-11-14-4-3-10(16)15-11/h1-5H,(H,14,15,16).
What are the key properties of 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile has a molecular weight of 263.71 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 63087903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).