(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol

C22H28O2S2 — CID 135068812

IUPAC(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc([C@@H](O)CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)cc1
InChIInChI=1S/C22H28O2S2/c1-16-4-8-18(9-5-16)20(23)14-22(25-12-3-13-26-22)15-21(24)19-10-6-17(2)7-11-19/h4-11,20-21,23-24H,3,12-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyWFDACIRAZHLOCB-SFTDATJTSA-N
MW388.60 g/mol
LogP5.42
Rot. Bonds6

About (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol

(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol (PubChem CID 135068812) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol
PubChem CID135068812
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Name(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc([C@@H](O)CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)cc1
InChIInChI=1S/C22H28O2S2/c1-16-4-8-18(9-5-16)20(23)14-22(25-12-3-13-26-22)15-21(24)19-10-6-17(2)7-11-19/h4-11,20-21,23-24H,3,12-15H2,1-2H3/t20-,21-/m0/s1
InChIKeyWFDACIRAZHLOCB-SFTDATJTSA-N
XLogP5.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol with MolForge

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Related Compounds

(1S)-1-(4-chlorophenyl)-2-[2-[(2S)-2-(4-chlorophenyl)-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 135068116
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
(1R,5S)-1,3,5-tris(4-methylphenyl)pentane-1,5-diol
CID 139087432
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
CID 101168301
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
amino-(4-methylphenyl)methanol
CID 70304176
(1S)-2-(cycloheptylamino)-1-(4-methylphenyl)ethanol
CID 39350104

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol?
The IUPAC name of (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol (CID 135068812) is (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol?
The canonical SMILES for (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol is Cc1ccc([C@@H](O)CC2(C[C@H](O)c3ccc(C)cc3)SCCCS2)cc1.
What is the InChIKey of (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol?
The InChIKey is WFDACIRAZHLOCB-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28O2S2/c1-16-4-8-18(9-5-16)20(23)14-22(25-12-3-13-26-22)15-21(24)19-10-6-17(2)7-11-19/h4-11,20-21,23-24H,3,12-15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol?
(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol has a molecular weight of 388.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 135068812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).