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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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).