(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

C13H17NO2S — CID 11470738

IUPAC(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C)O[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C13H17NO2S/c1-9-14-12(8-15-2)13(16-9)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1
InChIKeyMRWQFUFCAQRTCT-STQMWFEESA-N
MW251.35 g/mol
LogP2.91
Rot. Bonds4

About (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 11470738) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID11470738
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C)O[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C13H17NO2S/c1-9-14-12(8-15-2)13(16-9)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1
InChIKeyMRWQFUFCAQRTCT-STQMWFEESA-N
XLogP2.91
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(4R,5R)-2-(Dichloromethyl)-4,5-dihydro-5-(4-mesylphenyl)oxazol-4-ylmethanol
CID 10688364
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
4-(Methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 103584
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
(4S,5S)-2-ethyl-4-methoxymethyl-5-phenyl-2-oxazoline
CID 10932944
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (CID 11470738) is (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(C)O[C@H]1c1ccc(SC)cc1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MRWQFUFCAQRTCT-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-14-12(8-15-2)13(16-9)10-4-6-11(17-3)7-5-10/h4-7,12-13H,8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 251.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11470738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).