3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole

C17H15NOS — CID 15646107

IUPAC3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole
SMILESCSc1cc(/C=C/c2ccccc2)cc2onc(C)c12
InChIInChI=1S/C17H15NOS/c1-12-17-15(19-18-12)10-14(11-16(17)20-2)9-8-13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+
InChIKeyPKTGDJIODDPGNL-CMDGGOBGSA-N
MW281.38 g/mol
LogP5.03
Rot. Bonds3

About 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole

3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole (PubChem CID 15646107) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole
PubChem CID15646107
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole
SMILESCSc1cc(/C=C/c2ccccc2)cc2onc(C)c12
InChIInChI=1S/C17H15NOS/c1-12-17-15(19-18-12)10-14(11-16(17)20-2)9-8-13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+
InChIKeyPKTGDJIODDPGNL-CMDGGOBGSA-N
XLogP5.03
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-methylsulfanyl-6-phenyl-benzo[d]isoxazole
CID 13999366
3-(4-Methylphenyl)-1,2-benzoxazole
CID 12526082
6-(Benzenesulfonyl)-3-methyl-1,2-benzoxazole
CID 68999671
6-Ethyl-3-(4-fluorophenyl)-1,2-benzoxazole
CID 12562674
2-[[3-(2-Fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]butanoic acid
CID 23311289
2-[[3-(2-Fluorophenyl)-1,2-benzoxazol-6-yl]sulfanyl]propanoic acid
CID 23311294
3-[5-Methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid
CID 135145239
5-Methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-6-propyl-1,2-benzoxazole
CID 144137728
5-[Difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole
CID 151851134
6-Fluoro-3-methyl-5-methylsulfanyl-1,2-benzoxazole
CID 154555780
5-[Difluoro(phenyl)methyl]-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]-1,2-oxazole
CID 175443109
3,6-Dimethylbenzo[d]isoxazole
CID 12411320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole?
The IUPAC name of 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole (CID 15646107) is 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole?
The canonical SMILES for 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole is CSc1cc(/C=C/c2ccccc2)cc2onc(C)c12.
What is the InChIKey of 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole?
The InChIKey is PKTGDJIODDPGNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NOS/c1-12-17-15(19-18-12)10-14(11-16(17)20-2)9-8-13-6-4-3-5-7-13/h3-11H,1-2H3/b9-8+.
What are the key properties of 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole?
3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole has a molecular weight of 281.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole is sourced from PubChem (CID 15646107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).