(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol

C21H27NO2S — CID 25048478

IUPAC(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol
SMILESCN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C21H27NO2S/c1-16(2)21(23)20(18-11-7-5-8-12-18)17(3)15-25(24,22-4)19-13-9-6-10-14-19/h5-16,20-21,23H,1-4H3/b17-15-/t20-,21-,25-/m0/s1
InChIKeyNWOXZWCIQXKXPC-UVZMAPFRSA-N
MW357.52 g/mol
LogP4.85
Rot. Bonds6

About (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol

(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol (PubChem CID 25048478) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol
PubChem CID25048478
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol
SMILESCN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)C(C)C)c1ccccc1
InChIInChI=1S/C21H27NO2S/c1-16(2)21(23)20(18-11-7-5-8-12-18)17(3)15-25(24,22-4)19-13-9-6-10-14-19/h5-16,20-21,23H,1-4H3/b17-15-/t20-,21-,25-/m0/s1
InChIKeyNWOXZWCIQXKXPC-UVZMAPFRSA-N
XLogP4.85
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol?
The IUPAC name of (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol (CID 25048478) is (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol.
What is the SMILES notation for (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol?
The canonical SMILES for (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol is CN=[S@](=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](O)C(C)C)c1ccccc1.
What is the InChIKey of (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol?
The InChIKey is NWOXZWCIQXKXPC-UVZMAPFRSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16(2)21(23)20(18-11-7-5-8-12-18)17(3)15-25(24,22-4)19-13-9-6-10-14-19/h5-16,20-21,23H,1-4H3/b17-15-/t20-,21-,25-/m0/s1.
What are the key properties of (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol?
(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol has a molecular weight of 357.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol is sourced from PubChem (CID 25048478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).