2-oxothiochromene-3-carbonitrile

C10H5NOS — CID 102371512

IUPAC2-oxothiochromene-3-carbonitrile
SMILESN#Cc1cc2ccccc2sc1=O
InChIInChI=1S/C10H5NOS/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H
InChIKeyLTHJNIBQLTZXTM-UHFFFAOYSA-N
MW187.22 g/mol
LogP2.13
Rot. Bonds

About 2-oxothiochromene-3-carbonitrile

2-oxothiochromene-3-carbonitrile (PubChem CID 102371512) has the molecular formula C10H5NOS and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-oxothiochromene-3-carbonitrile.

Molecular Properties

Compound Name2-oxothiochromene-3-carbonitrile
PubChem CID102371512
Molecular FormulaC10H5NOS
Molecular Weight187.22 g/mol
Exact Mass187.01
IUPAC Name2-oxothiochromene-3-carbonitrile
SMILESN#Cc1cc2ccccc2sc1=O
InChIInChI=1S/C10H5NOS/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H
InChIKeyLTHJNIBQLTZXTM-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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Related Compounds

naphthalene-2,3-dicarbonitrile
CID 601270
3-(2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007318
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CID 9108672
3-oxophenothiazine-2-carbonitrile
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4-(1-benzothiophen-2-ylamino)benzonitrile
CID 168873123
3-(4-chlorophenyl)thiochromen-2-one
CID 134101391
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
N-(2-cyano-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79954172
2-oxo-1H-quinoline-3-carbonitrile;tribromoborane
CID 175799807
3-ethylnaphthalene-2-carbonitrile
CID 54005757
1-benzothiophene-2-sulfonyl chloride
CID 2776333
3-fluoronaphthalene-2-carbonitrile
CID 53485645

Frequently Asked Questions

What is the IUPAC name of 2-oxothiochromene-3-carbonitrile?
The IUPAC name of 2-oxothiochromene-3-carbonitrile (CID 102371512) is 2-oxothiochromene-3-carbonitrile.
What is the SMILES notation for 2-oxothiochromene-3-carbonitrile?
The canonical SMILES for 2-oxothiochromene-3-carbonitrile is N#Cc1cc2ccccc2sc1=O.
What is the InChIKey of 2-oxothiochromene-3-carbonitrile?
The InChIKey is LTHJNIBQLTZXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NOS/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H.
What are the key properties of 2-oxothiochromene-3-carbonitrile?
2-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 2-oxothiochromene-3-carbonitrile is sourced from PubChem (CID 102371512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).