(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile

C17H14N2OS — CID 8004503

IUPAC(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H14N2OS/c1-12-6-8-13(9-7-12)10-14(11-18)21-17-19-15-4-2-3-5-16(15)20-17/h2-9,14H,10H2,1H3/t14-/m0/s1
InChIKeyHRTBTMCUIXODEZ-AWEZNQCLSA-N
MW294.38 g/mol
LogP4.36
Rot. Bonds4

About (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile (PubChem CID 8004503) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
PubChem CID8004503
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)Sc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H14N2OS/c1-12-6-8-13(9-7-12)10-14(11-18)21-17-19-15-4-2-3-5-16(15)20-17/h2-9,14H,10H2,1H3/t14-/m0/s1
InChIKeyHRTBTMCUIXODEZ-AWEZNQCLSA-N
XLogP4.36
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 78732078
(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 8520857
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 45352907
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8536427
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
(2R)-3-(4-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8522721
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile (CID 8004503) is (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)Sc2nc3ccccc3o2)cc1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The InChIKey is HRTBTMCUIXODEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-12-6-8-13(9-7-12)10-14(11-18)21-17-19-15-4-2-3-5-16(15)20-17/h2-9,14H,10H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile?
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile has a molecular weight of 294.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8004503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).