(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol

C19H22O2S2 — CID 139057999

IUPAC(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol
SMILESO[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)S[C@H]1CCCCO1
InChIInChI=1S/C19H22O2S2/c20-18(15-9-3-1-4-10-15)19(22-16-11-5-2-6-12-16)23-17-13-7-8-14-21-17/h1-6,9-12,17-20H,7-8,13-14H2/t17-,18-,19-/m0/s1
InChIKeyAXDNOGZPRARZCB-FHWLQOOXSA-N
MW346.52 g/mol
LogP5.10
Rot. Bonds6

About (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol

(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol (PubChem CID 139057999) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol.

Molecular Properties

Compound Name(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol
PubChem CID139057999
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC Name(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol
SMILESO[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)S[C@H]1CCCCO1
InChIInChI=1S/C19H22O2S2/c20-18(15-9-3-1-4-10-15)19(22-16-11-5-2-6-12-16)23-17-13-7-8-14-21-17/h1-6,9-12,17-20H,7-8,13-14H2/t17-,18-,19-/m0/s1
InChIKeyAXDNOGZPRARZCB-FHWLQOOXSA-N
XLogP5.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(phenylsulfanylmethylsulfanyl)oxane
CID 15251861
(1R,2R)-2-(oxan-2-yloxy)-1,2-diphenylethanol
CID 71209539
(1R,2R)-2-amino-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
CID 14199162
(2S)-2-(oxan-2-yl)-2-phenylethanol
CID 101229942
oxan-2-yl(phenyl)silane
CID 123640757
cumene;2-methyloxane
CID 156699052
(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
CID 165344268
ethane;[(2S)-oxan-2-yl]methoxy-phenylmethanol
CID 143051501
2-chloro-1-(oxan-2-yl)-2-phenylethanone
CID 81236728
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
3-[methyl(oxan-2-ylmethyl)amino]-1-phenylpropan-1-ol
CID 62613757
1,2-diphenylethane-1,2-diol
CID 159073808

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol?
The IUPAC name of (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol (CID 139057999) is (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol.
What is the SMILES notation for (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol?
The canonical SMILES for (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol is O[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)S[C@H]1CCCCO1.
What is the InChIKey of (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol?
The InChIKey is AXDNOGZPRARZCB-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H22O2S2/c20-18(15-9-3-1-4-10-15)19(22-16-11-5-2-6-12-16)23-17-13-7-8-14-21-17/h1-6,9-12,17-20H,7-8,13-14H2/t17-,18-,19-/m0/s1.
What are the key properties of (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol?
(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol has a molecular weight of 346.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol is sourced from PubChem (CID 139057999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).