2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole

C13H17NO2S — CID 10956014

IUPAC2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)(C)C2=NCCO2)cc1
InChIInChI=1S/C13H17NO2S/c1-10-4-6-11(7-5-10)17(15)13(2,3)12-14-8-9-16-12/h4-7H,8-9H2,1-3H3/t17-/m0/s1
InChIKeyVNLOTVKYMWWWBT-KRWDZBQOSA-N
MW251.35 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole

2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 10956014) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID10956014
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)(C)C2=NCCO2)cc1
InChIInChI=1S/C13H17NO2S/c1-10-4-6-11(7-5-10)17(15)13(2,3)12-14-8-9-16-12/h4-7H,8-9H2,1-3H3/t17-/m0/s1
InChIKeyVNLOTVKYMWWWBT-KRWDZBQOSA-N
XLogP2.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulfoxide, 2-morpholinoethyl p-tolyl, hydrochloride
CID 214237
2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11821105
Tosyloxazoline
CID 22170067
4-[2-(4-Methylphenyl)sulfinylethyl]morpholine
CID 214238
5-Methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 13790861
(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11403281
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-propyl-4,5-dihydro-1,3-oxazole
CID 134907557
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
(4S,5R)-5-methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 640335
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
2-Ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate
CID 23218724

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole (CID 10956014) is 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)C(C)(C)C2=NCCO2)cc1.
What is the InChIKey of 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VNLOTVKYMWWWBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-4-6-11(7-5-10)17(15)13(2,3)12-14-8-9-16-12/h4-7H,8-9H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 251.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10956014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).