1,3-benzoxathiole-5-carbonitrile

C8H5NOS — CID 117276190

IUPAC1,3-benzoxathiole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)SCO2
InChIInChI=1S/C8H5NOS/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKeyRCAOYLLRZKDPAS-UHFFFAOYSA-N
MW163.20 g/mol
LogP2.00
Rot. Bonds

About 1,3-benzoxathiole-5-carbonitrile

1,3-benzoxathiole-5-carbonitrile (PubChem CID 117276190) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is 1,3-benzoxathiole-5-carbonitrile.

Molecular Properties

Compound Name1,3-benzoxathiole-5-carbonitrile
PubChem CID117276190
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Name1,3-benzoxathiole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)SCO2
InChIInChI=1S/C8H5NOS/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKeyRCAOYLLRZKDPAS-UHFFFAOYSA-N
XLogP2.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-iodo-1,3-benzoxathiole
CID 71041502
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
CID 114827342
[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
CID 117316953
8-acetylphenoxathiine-2-carbonitrile
CID 15661018
3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 53403839
azane;benzene-1,4-dicarbonitrile
CID 174336566
ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile
CID 144911990
2-fluoro-1,3-benzodioxole-5-carbonitrile
CID 150465599
7,8-diphenyldibenzo-p-dioxin-2-carbonitrile
CID 101091915

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxathiole-5-carbonitrile?
The IUPAC name of 1,3-benzoxathiole-5-carbonitrile (CID 117276190) is 1,3-benzoxathiole-5-carbonitrile.
What is the SMILES notation for 1,3-benzoxathiole-5-carbonitrile?
The canonical SMILES for 1,3-benzoxathiole-5-carbonitrile is N#Cc1ccc2c(c1)SCO2.
What is the InChIKey of 1,3-benzoxathiole-5-carbonitrile?
The InChIKey is RCAOYLLRZKDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2.
What are the key properties of 1,3-benzoxathiole-5-carbonitrile?
1,3-benzoxathiole-5-carbonitrile has a molecular weight of 163.20 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxathiole-5-carbonitrile is sourced from PubChem (CID 117276190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).