1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene

C26H38OS — CID 67917263

IUPAC1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene
SMILESCc1ccc([C@H]([C@H](C)C(C)C)S(=O)[C@H](c2ccc(C)cc2)[C@H](C)C(C)C)cc1
InChIInChI=1S/C26H38OS/c1-17(2)21(7)25(23-13-9-19(5)10-14-23)28(27)26(22(8)18(3)4)24-15-11-20(6)12-16-24/h9-18,21-22,25-26H,1-8H3/t21-,22-,25+,26+/m1/s1
InChIKeyYKZYRVIFGPGJJI-PWGHIRGTSA-N
MW398.66 g/mol
LogP7.42
Rot. Bonds8

About 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene

1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene (PubChem CID 67917263) has the molecular formula C26H38OS and a molecular weight of 398.66 g/mol. Its IUPAC name is 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene
PubChem CID67917263
Molecular FormulaC26H38OS
Molecular Weight398.66 g/mol
Exact Mass398.26
IUPAC Name1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene
SMILESCc1ccc([C@H]([C@H](C)C(C)C)S(=O)[C@H](c2ccc(C)cc2)[C@H](C)C(C)C)cc1
InChIInChI=1S/C26H38OS/c1-17(2)21(7)25(23-13-9-19(5)10-14-23)28(27)26(22(8)18(3)4)24-15-11-20(6)12-16-24/h9-18,21-22,25-26H,1-8H3/t21-,22-,25+,26+/m1/s1
InChIKeyYKZYRVIFGPGJJI-PWGHIRGTSA-N
XLogP7.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene with MolForge

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Related Compounds

1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
CID 158402729
CID 158402729
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
CID 143322905
CID 143322905
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-(4-methylphenyl)-2-propan-2-ylsulfinylethanamine
CID 64654570
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene?
The IUPAC name of 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene (CID 67917263) is 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene?
The canonical SMILES for 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene is Cc1ccc([C@H]([C@H](C)C(C)C)S(=O)[C@H](c2ccc(C)cc2)[C@H](C)C(C)C)cc1.
What is the InChIKey of 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene?
The InChIKey is YKZYRVIFGPGJJI-PWGHIRGTSA-N. The full InChI is InChI=1S/C26H38OS/c1-17(2)21(7)25(23-13-9-19(5)10-14-23)28(27)26(22(8)18(3)4)24-15-11-20(6)12-16-24/h9-18,21-22,25-26H,1-8H3/t21-,22-,25+,26+/m1/s1.
What are the key properties of 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene?
1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene has a molecular weight of 398.66 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene is sourced from PubChem (CID 67917263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).