(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol

C16H24O3S — CID 101210460

IUPAC(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol
SMILESCCCC[C@H]1O[C@@]1([C@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S/c1-4-6-7-15-16(19-15,14(17)5-2)20(18)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15-,16+,20?/m1/s1
InChIKeyQQKCEDXYAAVFSJ-WHRZWLMQSA-N
MW296.43 g/mol
LogP3.16
Rot. Bonds7

About (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol

(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol (PubChem CID 101210460) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol
PubChem CID101210460
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol
SMILESCCCC[C@H]1O[C@@]1([C@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S/c1-4-6-7-15-16(19-15,14(17)5-2)20(18)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15-,16+,20?/m1/s1
InChIKeyQQKCEDXYAAVFSJ-WHRZWLMQSA-N
XLogP3.16
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.16
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

(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane
CID 12000407
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CID 10569182
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
[(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane
CID 101397143
2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 12031927
(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran
CID 45142058
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
CID 102414482
(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol
CID 51032571
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
CID 102091567
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol?
The IUPAC name of (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol (CID 101210460) is (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol?
The canonical SMILES for (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol is CCCC[C@H]1O[C@@]1([C@H](O)CC)S(=O)c1ccc(C)cc1.
What is the InChIKey of (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol?
The InChIKey is QQKCEDXYAAVFSJ-WHRZWLMQSA-N. The full InChI is InChI=1S/C16H24O3S/c1-4-6-7-15-16(19-15,14(17)5-2)20(18)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15-,16+,20?/m1/s1.
What are the key properties of (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol?
(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol has a molecular weight of 296.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol is sourced from PubChem (CID 101210460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).