2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile

C12H10N2OS — CID 103520188

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2ccccc2C#N)n1
InChIInChI=1S/C12H10N2OS/c1-9-7-15-12(14-9)16-8-11-5-3-2-4-10(11)6-13/h2-5,7H,8H2,1H3
InChIKeyAZDGZRXXNVXLRD-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.15
Rot. Bonds3

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 103520188) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID103520188
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2ccccc2C#N)n1
InChIInChI=1S/C12H10N2OS/c1-9-7-15-12(14-9)16-8-11-5-3-2-4-10(11)6-13/h2-5,7H,8H2,1H3
InChIKeyAZDGZRXXNVXLRD-UHFFFAOYSA-N
XLogP3.15
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924414
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 106922528
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6463128
N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
CID 106922534
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16876398
2-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 106926255
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879
3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924410
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (CID 103520188) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is Cc1coc(SCc2ccccc2C#N)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is AZDGZRXXNVXLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-9-7-15-12(14-9)16-8-11-5-3-2-4-10(11)6-13/h2-5,7H,8H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 230.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 103520188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).