(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane

C26H44O2S — CID 14025357

IUPAC(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
SMILESCCCCCCCCCC[C@]1(S(=O)c2ccc(C)cc2)O[C@@H]1CCCCC(C)C
InChIInChI=1S/C26H44O2S/c1-5-6-7-8-9-10-11-14-21-26(25(28-26)16-13-12-15-22(2)3)29(27)24-19-17-23(4)18-20-24/h17-20,22,25H,5-16,21H2,1-4H3/t25-,26-,29?/m1/s1
InChIKeyYNLRLJVNGRXRIK-CRMLLVLTSA-N
MW420.70 g/mol
LogP7.94
Rot. Bonds16

About (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane

(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane (PubChem CID 14025357) has the molecular formula C26H44O2S and a molecular weight of 420.70 g/mol. Its IUPAC name is (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
PubChem CID14025357
Molecular FormulaC26H44O2S
Molecular Weight420.70 g/mol
Exact Mass420.31
IUPAC Name(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
SMILESCCCCCCCCCC[C@]1(S(=O)c2ccc(C)cc2)O[C@@H]1CCCCC(C)C
InChIInChI=1S/C26H44O2S/c1-5-6-7-8-9-10-11-14-21-26(25(28-26)16-13-12-15-22(2)3)29(27)24-19-17-23(4)18-20-24/h17-20,22,25H,5-16,21H2,1-4H3/t25-,26-,29?/m1/s1
InChIKeyYNLRLJVNGRXRIK-CRMLLVLTSA-N
XLogP7.94
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tridecan-6-yl 4-methylbenzenesulfonate
CID 102487246
(2R)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane
CID 101025298
(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane
CID 101025299
(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
CID 102439588
2,3-Epoxy-1,1,1-trifluoro-2-methyl-4-(4-phenylsulfonylphenyl)butane
CID 19939309
(2S)-3-[[4-(benzenesulfonyl)phenyl]methyl]-2-methyl-2-(trifluoromethyl)oxirane
CID 57185897
(7-Fluoro-9-methylhenicosan-10-yl) 4-methylbenzenesulfonate
CID 88172547
2-Cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432395
2-Butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 123340007
1-(3-Cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene
CID 174289138
2-Hexyldecyl(4-methylbenzenesulfonate)
CID 4277813
[(10S)-10-methyltetradecyl] 4-methylbenzenesulfonate
CID 10452504

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane?
The IUPAC name of (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane (CID 14025357) is (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane.
What is the SMILES notation for (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane?
The canonical SMILES for (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane is CCCCCCCCCC[C@]1(S(=O)c2ccc(C)cc2)O[C@@H]1CCCCC(C)C.
What is the InChIKey of (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane?
The InChIKey is YNLRLJVNGRXRIK-CRMLLVLTSA-N. The full InChI is InChI=1S/C26H44O2S/c1-5-6-7-8-9-10-11-14-21-26(25(28-26)16-13-12-15-22(2)3)29(27)24-19-17-23(4)18-20-24/h17-20,22,25H,5-16,21H2,1-4H3/t25-,26-,29?/m1/s1.
What are the key properties of (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane?
(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane has a molecular weight of 420.70 g/mol, XLogP of 7.94, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane is sourced from PubChem (CID 14025357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).