(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol

C12H16O3S — CID 11447825

IUPAC(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol
SMILESCc1ccc([S@](=O)C[C@H](O)C[C@@H]2CO2)cc1
InChIInChI=1S/C12H16O3S/c1-9-2-4-12(5-3-9)16(14)8-10(13)6-11-7-15-11/h2-5,10-11,13H,6-8H2,1H3/t10-,11-,16-/m1/s1
InChIKeyKAVLOWASICFIOQ-GLKRBJQHSA-N
MW240.32 g/mol
LogP1.25
Rot. Bonds5

About (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol

(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol (PubChem CID 11447825) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol
PubChem CID11447825
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol
SMILESCc1ccc([S@](=O)C[C@H](O)C[C@@H]2CO2)cc1
InChIInChI=1S/C12H16O3S/c1-9-2-4-12(5-3-9)16(14)8-10(13)6-11-7-15-11/h2-5,10-11,13H,6-8H2,1H3/t10-,11-,16-/m1/s1
InChIKeyKAVLOWASICFIOQ-GLKRBJQHSA-N
XLogP1.25
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol (CID 11447825) is (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol is Cc1ccc([S@](=O)C[C@H](O)C[C@@H]2CO2)cc1.
What is the InChIKey of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol?
The InChIKey is KAVLOWASICFIOQ-GLKRBJQHSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-2-4-12(5-3-9)16(14)8-10(13)6-11-7-15-11/h2-5,10-11,13H,6-8H2,1H3/t10-,11-,16-/m1/s1.
What are the key properties of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol?
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol has a molecular weight of 240.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]-3-[(2R)-oxiran-2-yl]propan-2-ol is sourced from PubChem (CID 11447825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).