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

C17H25NO2S — CID 10881369

IUPAC(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)(C)C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C17H25NO2S/c1-12-7-9-13(10-8-12)21(19)17(5,6)15-18-14(11-20-15)16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,21+/m1/s1
InChIKeyVEHRVNGQMLGNPE-SZNDQCEHSA-N
MW307.46 g/mol
LogP3.72
Rot. Bonds3

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

(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 10881369) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID10881369
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)(C)C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C17H25NO2S/c1-12-7-9-13(10-8-12)21(19)17(5,6)15-18-14(11-20-15)16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,21+/m1/s1
InChIKeyVEHRVNGQMLGNPE-SZNDQCEHSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

Tosyloxazoline
CID 22170067
N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 102219254
3-(4-Methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134845601
(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134845999
(5S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134846297
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10515842
CID 10526096
CID 10526096
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
(4S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10825597
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10902460
(4S)-4-benzyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10903968

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole (CID 10881369) is (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)C(C)(C)C2=N[C@@H](C(C)(C)C)CO2)cc1.
What is the InChIKey of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VEHRVNGQMLGNPE-SZNDQCEHSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-7-9-13(10-8-12)21(19)17(5,6)15-18-14(11-20-15)16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,21+/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 307.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10881369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).