2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile

C10H8N2OS — CID 118848980

IUPAC2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile
SMILESCSc1nc2ccc(CC#N)cc2o1
InChIInChI=1S/C10H8N2OS/c1-14-10-12-8-3-2-7(4-5-11)6-9(8)13-10/h2-3,6H,4H2,1H3
InChIKeyJFEFCZGYUZUGKS-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.62
Rot. Bonds2

About 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile

2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile (PubChem CID 118848980) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile
PubChem CID118848980
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile
SMILESCSc1nc2ccc(CC#N)cc2o1
InChIInChI=1S/C10H8N2OS/c1-14-10-12-8-3-2-7(4-5-11)6-9(8)13-10/h2-3,6H,4H2,1H3
InChIKeyJFEFCZGYUZUGKS-UHFFFAOYSA-N
XLogP2.62
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
CID 118826284
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
CID 118993763
sodium (2-methylsulfanyl-1,3-benzoxazol-5-yl)methanesulfonate
CID 177123889
2-methylsulfanyl-6-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 119007378
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
2-(2-oxochromen-7-yl)acetonitrile
CID 119085058
2-methylsulfanyl-6-(1,3-thiazol-4-yl)-1,3-benzoxazole
CID 155083740
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
2-(2,3-dimethylbenzimidazol-5-yl)acetonitrile
CID 84769737
N-[1-(2-methylsulfanyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 130472766

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile (CID 118848980) is 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile is CSc1nc2ccc(CC#N)cc2o1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile?
The InChIKey is JFEFCZGYUZUGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c1-14-10-12-8-3-2-7(4-5-11)6-9(8)13-10/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile?
2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile is sourced from PubChem (CID 118848980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).