2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile

C9H6N2O2S — CID 116853847

IUPAC2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
SMILESN#CCSc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H6N2O2S/c10-3-4-14-6-1-2-7-8(5-6)13-9(12)11-7/h1-2,5H,4H2,(H,11,12)
InChIKeyQVMLKGQZLUDLGV-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.74
Rot. Bonds2

About 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile

2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile (PubChem CID 116853847) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
PubChem CID116853847
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
SMILESN#CCSc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H6N2O2S/c10-3-4-14-6-1-2-7-8(5-6)13-9(12)11-7/h1-2,5H,4H2,(H,11,12)
InChIKeyQVMLKGQZLUDLGV-UHFFFAOYSA-N
XLogP1.74
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
CID 116910115
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one
CID 56785125
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 142272083
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile (CID 116853847) is 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile is N#CCSc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile?
The InChIKey is QVMLKGQZLUDLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c10-3-4-14-6-1-2-7-8(5-6)13-9(12)11-7/h1-2,5H,4H2,(H,11,12).
What are the key properties of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile?
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile has a molecular weight of 206.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 116853847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).