(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole

C12H13NO2S — CID 10966475

IUPAC(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@@H]([C@H]3CS3)C2)cc1
InChIInChI=1S/C12H13NO2S/c1-14-9-4-2-8(3-5-9)10-6-11(15-13-10)12-7-16-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyOIECLCCPLDUTRF-VXGBXAGGSA-N
MW235.31 g/mol
LogP2.30
Rot. Bonds3

About (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole

(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 10966475) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole
PubChem CID10966475
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@@H]([C@H]3CS3)C2)cc1
InChIInChI=1S/C12H13NO2S/c1-14-9-4-2-8(3-5-9)10-6-11(15-13-10)12-7-16-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyOIECLCCPLDUTRF-VXGBXAGGSA-N
XLogP2.30
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10710743
(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
(1R)-1-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668477
(5S)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562323
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
5-(4-methoxyphenyl)-3-[4-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,2-oxazole
CID 10414821
5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 21065040
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole (CID 10966475) is (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole is COc1ccc(C2=NO[C@@H]([C@H]3CS3)C2)cc1.
What is the InChIKey of (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is OIECLCCPLDUTRF-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-14-9-4-2-8(3-5-9)10-6-11(15-13-10)12-7-16-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole?
(5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 235.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-methoxyphenyl)-5-[(2S)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10966475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).