(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol

C22H28O2S — CID 102132179

IUPAC(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
SMILESCCCC[C@](O)(/C(C)=C\S(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H28O2S/c1-5-6-15-22(23,20-11-7-17(2)8-12-20)19(4)16-25(24)21-13-9-18(3)10-14-21/h7-14,16,23H,5-6,15H2,1-4H3/b19-16-/t22-,25?/m0/s1
InChIKeyVAGDUFYLJXXXRD-WXJOPGANSA-N
MW356.53 g/mol
LogP5.39
Rot. Bonds7

About (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol

(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol (PubChem CID 102132179) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol.

Molecular Properties

Compound Name(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
PubChem CID102132179
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
SMILESCCCC[C@](O)(/C(C)=C\S(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H28O2S/c1-5-6-15-22(23,20-11-7-17(2)8-12-20)19(4)16-25(24)21-13-9-18(3)10-14-21/h7-14,16,23H,5-6,15H2,1-4H3/b19-16-/t22-,25?/m0/s1
InChIKeyVAGDUFYLJXXXRD-WXJOPGANSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-hydroxy-2-(iodomethylidene)-3-(4-methylphenyl)hexanoic acid
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(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol?
The IUPAC name of (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol (CID 102132179) is (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol.
What is the SMILES notation for (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol?
The canonical SMILES for (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol is CCCC[C@](O)(/C(C)=C\S(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol?
The InChIKey is VAGDUFYLJXXXRD-WXJOPGANSA-N. The full InChI is InChI=1S/C22H28O2S/c1-5-6-15-22(23,20-11-7-17(2)8-12-20)19(4)16-25(24)21-13-9-18(3)10-14-21/h7-14,16,23H,5-6,15H2,1-4H3/b19-16-/t22-,25?/m0/s1.
What are the key properties of (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol?
(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol has a molecular weight of 356.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol is sourced from PubChem (CID 102132179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).