2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol

C22H22O2S2 — CID 12696516

IUPAC2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol
SMILESCc1ccc(SC(C(O)c2ccccc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O2S2/c1-16-8-12-19(13-9-16)25-22(21(23)18-6-4-3-5-7-18)26(24)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3
InChIKeyPGDHQIUHNWSBSE-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.26
Rot. Bonds6

About 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol

2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol (PubChem CID 12696516) has the molecular formula C22H22O2S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol
PubChem CID12696516
Molecular FormulaC22H22O2S2
Molecular Weight382.55 g/mol
Exact Mass382.11
IUPAC Name2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol
SMILESCc1ccc(SC(C(O)c2ccccc2)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O2S2/c1-16-8-12-19(13-9-16)25-22(21(23)18-6-4-3-5-7-18)26(24)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3
InChIKeyPGDHQIUHNWSBSE-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.26
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 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol (CID 12696516) is 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol is Cc1ccc(SC(C(O)c2ccccc2)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The InChIKey is PGDHQIUHNWSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S2/c1-16-8-12-19(13-9-16)25-22(21(23)18-6-4-3-5-7-18)26(24)20-14-10-17(2)11-15-20/h3-15,21-23H,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol has a molecular weight of 382.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinyl-1-phenylethanol is sourced from PubChem (CID 12696516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).