(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol

C22H22O3S2 — CID 15174269

IUPAC(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
SMILESCc1ccc([S@](=O)C([C@@H](O)c2ccccc2)[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O3S2/c1-16-8-12-19(13-9-16)26(24)22(21(23)18-6-4-3-5-7-18)27(25)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3/t21-,26-,27-/m0/s1
InChIKeyJECIOANZFBQVIR-PUUVEUEGSA-N
MW398.55 g/mol
LogP4.28
Rot. Bonds6

About (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol

(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol (PubChem CID 15174269) has the molecular formula C22H22O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
PubChem CID15174269
Molecular FormulaC22H22O3S2
Molecular Weight398.55 g/mol
Exact Mass398.10
IUPAC Name(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol
SMILESCc1ccc([S@](=O)C([C@@H](O)c2ccccc2)[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O3S2/c1-16-8-12-19(13-9-16)26(24)22(21(23)18-6-4-3-5-7-18)27(25)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3/t21-,26-,27-/m0/s1
InChIKeyJECIOANZFBQVIR-PUUVEUEGSA-N
XLogP4.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
2-(Benzylsulfinyl)-1,1-diphenyl-1-ethanol
CID 2765160
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
2-(Dodecylsulfinyl)-1-phenylethanol
CID 3660327
1-(Naphthalene-2-sulfinyl)-2-phenylpentan-2-ol
CID 217179
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol?
The IUPAC name of (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol (CID 15174269) is (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol?
The canonical SMILES for (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol is Cc1ccc([S@](=O)C([C@@H](O)c2ccccc2)[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol?
The InChIKey is JECIOANZFBQVIR-PUUVEUEGSA-N. The full InChI is InChI=1S/C22H22O3S2/c1-16-8-12-19(13-9-16)26(24)22(21(23)18-6-4-3-5-7-18)27(25)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3/t21-,26-,27-/m0/s1.
What are the key properties of (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol?
(1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol has a molecular weight of 398.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-1-phenylethanol is sourced from PubChem (CID 15174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).