2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole

C13H17NOS — CID 163754733

IUPAC2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCC1=NC(C)(CSc2ccccc2)CO1
InChIInChI=1S/C13H17NOS/c1-3-12-14-13(2,9-15-12)10-16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyLTBPQOTYSSWCMJ-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.38
Rot. Bonds4

About 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole

2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (PubChem CID 163754733) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
PubChem CID163754733
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCC1=NC(C)(CSc2ccccc2)CO1
InChIInChI=1S/C13H17NOS/c1-3-12-14-13(2,9-15-12)10-16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyLTBPQOTYSSWCMJ-UHFFFAOYSA-N
XLogP3.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-phenylsulfanylpropanimidate;hydrochloride
CID 134347985
(r,s)-2,5-Dimethyl-5-phenylsulfanylmethyl-4,5-dihydro-oxazole
CID 13835951
(r,s)-2-Methyl-5-phenylsulfanylmethyl-4,5-dihydro-oxazole
CID 14220961
N-butyl-N-{5-[(phenylsulfanyl)methyl]dihydro-furan-2(3h)-ylidene}amine
CID 129754915
(1-Ethoxy-2-phenylsulfanylethylidene)azanium
CID 135039457
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
4,4-Dimethyl-2-(phenylsulfanyl)-4,5-dihydro-1,3-oxazole
CID 13047578
4,4,6-Trimethyl-2-(2-phenylsulfanylethyl)-5,6-dihydro-1,3-oxazine
CID 70553981
4-(Phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 173725036
(4S)-4-tert-butyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 9992269
(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10466612
(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 11045407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (CID 163754733) is 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is CCC1=NC(C)(CSc2ccccc2)CO1.
What is the InChIKey of 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The InChIKey is LTBPQOTYSSWCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-12-14-13(2,9-15-12)10-16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole has a molecular weight of 235.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 163754733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).