1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene

C21H28O2S2 — CID 71378796

IUPAC1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene
SMILESCCCC[C@@H](C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O2S2/c1-5-6-7-18(4)21(24(22)19-12-8-16(2)9-13-19)25(23)20-14-10-17(3)11-15-20/h8-15,18,21H,5-7H2,1-4H3/t18-,24+,25+/m1/s1
InChIKeyGCXBSXZHRPZJOG-YWWLGCSWSA-N
MW376.59 g/mol
LogP5.37
Rot. Bonds8

About 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene

1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene (PubChem CID 71378796) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene
PubChem CID71378796
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene
SMILESCCCC[C@@H](C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O2S2/c1-5-6-7-18(4)21(24(22)19-12-8-16(2)9-13-19)25(23)20-14-10-17(3)11-15-20/h8-15,18,21H,5-7H2,1-4H3/t18-,24+,25+/m1/s1
InChIKeyGCXBSXZHRPZJOG-YWWLGCSWSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene (CID 71378796) is 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene is CCCC[C@@H](C)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene?
The InChIKey is GCXBSXZHRPZJOG-YWWLGCSWSA-N. The full InChI is InChI=1S/C21H28O2S2/c1-5-6-7-18(4)21(24(22)19-12-8-16(2)9-13-19)25(23)20-14-10-17(3)11-15-20/h8-15,18,21H,5-7H2,1-4H3/t18-,24+,25+/m1/s1.
What are the key properties of 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene?
1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene has a molecular weight of 376.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(S)-[(2R)-2-methyl-1-[(S)-(4-methylphenyl)sulfinyl]hexyl]sulfinyl]benzene is sourced from PubChem (CID 71378796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).