4-oxothiochromene-3-carbonitrile

C10H5NOS — CID 13466175

IUPAC4-oxothiochromene-3-carbonitrile
SMILESN#Cc1csc2ccccc2c1=O
InChIInChI=1S/C10H5NOS/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChIKeyJJPNCIZJLGEGLZ-UHFFFAOYSA-N
MW187.22 g/mol
LogP2.13
Rot. Bonds

About 4-oxothiochromene-3-carbonitrile

4-oxothiochromene-3-carbonitrile (PubChem CID 13466175) has the molecular formula C10H5NOS and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-oxothiochromene-3-carbonitrile.

Molecular Properties

Compound Name4-oxothiochromene-3-carbonitrile
PubChem CID13466175
Molecular FormulaC10H5NOS
Molecular Weight187.22 g/mol
Exact Mass187.01
IUPAC Name4-oxothiochromene-3-carbonitrile
SMILESN#Cc1csc2ccccc2c1=O
InChIInChI=1S/C10H5NOS/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChIKeyJJPNCIZJLGEGLZ-UHFFFAOYSA-N
XLogP2.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxothiochromene-3-carbonitrile?
The IUPAC name of 4-oxothiochromene-3-carbonitrile (CID 13466175) is 4-oxothiochromene-3-carbonitrile.
What is the SMILES notation for 4-oxothiochromene-3-carbonitrile?
The canonical SMILES for 4-oxothiochromene-3-carbonitrile is N#Cc1csc2ccccc2c1=O.
What is the InChIKey of 4-oxothiochromene-3-carbonitrile?
The InChIKey is JJPNCIZJLGEGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NOS/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H.
What are the key properties of 4-oxothiochromene-3-carbonitrile?
4-oxothiochromene-3-carbonitrile has a molecular weight of 187.22 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxothiochromene-3-carbonitrile is sourced from PubChem (CID 13466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).