(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole

C13H15NOS — CID 134854674

IUPAC(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1COC(SC/C=C/c2ccccc2)=N1
InChIInChI=1S/C13H15NOS/c1-11-10-15-13(14-11)16-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m1/s1
InChIKeyQXPDXMWDPDLXKG-AYLMVEPYSA-N
MW233.34 g/mol
LogP3.21
Rot. Bonds3

About (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole

(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole (PubChem CID 134854674) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
PubChem CID134854674
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1COC(SC/C=C/c2ccccc2)=N1
InChIInChI=1S/C13H15NOS/c1-11-10-15-13(14-11)16-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m1/s1
InChIKeyQXPDXMWDPDLXKG-AYLMVEPYSA-N
XLogP3.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methanol
CID 145978113
2-Benzylsulfanyl-4,5-dihydro-1,3-oxazole
CID 14269241
2-Benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole
CID 15156774
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-oxazole
CID 12276225
(2-Phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanol
CID 14617414
(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole
CID 101125906
[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methanol
CID 125476941
benzyl N-i-propyl-2-methoxybuta-2,3-dienimidothioate
CID 129744418
methyl 2-phenyl-N-[2-(vinyloxy)ethyl]buta-2,3-dieneimidothioate
CID 129766597
6-(Methylsulfanyl)-5-phenyl-2-[(vinyloxy)methyl]-2,3-dihydropyridine
CID 129766680
(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole
CID 134854628
2-benzylsulfanyl-5,6-dihydro-4H-1,3-oxazine
CID 134972324

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole (CID 134854674) is (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole is C[C@@H]1COC(SC/C=C/c2ccccc2)=N1.
What is the InChIKey of (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole?
The InChIKey is QXPDXMWDPDLXKG-AYLMVEPYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-11-10-15-13(14-11)16-9-5-8-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3/b8-5+/t11-/m1/s1.
What are the key properties of (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole?
(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole has a molecular weight of 233.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134854674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).