(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol

C23H32O2S — CID 71612981

IUPAC(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol
SMILESCCC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H32O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h7-8,10-15,20-21,24H,6,9,16H2,1-5H3/t20-,21-,26-/m0/s1
InChIKeyIXYHVSSKXZXVQE-WOVHNISZSA-N
MW372.57 g/mol
LogP5.84
Rot. Bonds7

About (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol

(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol (PubChem CID 71612981) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol.

Molecular Properties

Compound Name(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol
PubChem CID71612981
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol
SMILESCCC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H32O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h7-8,10-15,20-21,24H,6,9,16H2,1-5H3/t20-,21-,26-/m0/s1
InChIKeyIXYHVSSKXZXVQE-WOVHNISZSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol with MolForge

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11495810
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfinyl)-2-methyl-2-phenylhexan-1-ol
CID 9980142
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfinyl)-2-methyl-2-phenylpentan-1-ol
CID 10092534
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol?
The IUPAC name of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol (CID 71612981) is (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol.
What is the SMILES notation for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol?
The canonical SMILES for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol is CCC[C@H](O)[C@@H](CC(C)(C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol?
The InChIKey is IXYHVSSKXZXVQE-WOVHNISZSA-N. The full InChI is InChI=1S/C23H32O2S/c1-6-9-21(24)20(16-23(3,4)5)19-10-7-8-11-22(19)26(25)18-14-12-17(2)13-15-18/h7-8,10-15,20-21,24H,6,9,16H2,1-5H3/t20-,21-,26-/m0/s1.
What are the key properties of (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol?
(4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol has a molecular weight of 372.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7,7-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]octan-4-ol is sourced from PubChem (CID 71612981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).