4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile

C16H12N2OS — CID 114483966

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1nc2ccccc2o1
InChIInChI=1S/C16H12N2OS/c1-11-8-12(9-17)6-7-13(11)10-20-16-18-14-4-2-3-5-15(14)19-16/h2-8H,10H2,1H3
InChIKeyNIPSYQAPGHLWPG-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.30
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile (PubChem CID 114483966) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
PubChem CID114483966
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1nc2ccccc2o1
InChIInChI=1S/C16H12N2OS/c1-11-8-12(9-17)6-7-13(11)10-20-16-18-14-4-2-3-5-15(14)19-16/h2-8H,10H2,1H3
InChIKeyNIPSYQAPGHLWPG-UHFFFAOYSA-N
XLogP4.30
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63883856
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile (CID 114483966) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CSc1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile?
The InChIKey is NIPSYQAPGHLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-11-8-12(9-17)6-7-13(11)10-20-16-18-14-4-2-3-5-15(14)19-16/h2-8H,10H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114483966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).