(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol

C26H28O3S2 — CID 11762180

IUPAC(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol
SMILESO[C@H]1[C@H](SCc2ccccc2)S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28O3S2/c27-24-25(29-17-21-12-6-2-7-13-21)23(18-28-16-20-10-4-1-5-11-20)31-26(24)30-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26+/m0/s1
InChIKeyMVDLZOOMTQSLMG-ROXDYWFKSA-N
MW452.64 g/mol
LogP5.52
Rot. Bonds10

About (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol

(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol (PubChem CID 11762180) has the molecular formula C26H28O3S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol
PubChem CID11762180
Molecular FormulaC26H28O3S2
Molecular Weight452.64 g/mol
Exact Mass452.15
IUPAC Name(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol
SMILESO[C@H]1[C@H](SCc2ccccc2)S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28O3S2/c27-24-25(29-17-21-12-6-2-7-13-21)23(18-28-16-20-10-4-1-5-11-20)31-26(24)30-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26+/m0/s1
InChIKeyMVDLZOOMTQSLMG-ROXDYWFKSA-N
XLogP5.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 11293510
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol (CID 11762180) is (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol is O[C@H]1[C@H](SCc2ccccc2)S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol?
The InChIKey is MVDLZOOMTQSLMG-ROXDYWFKSA-N. The full InChI is InChI=1S/C26H28O3S2/c27-24-25(29-17-21-12-6-2-7-13-21)23(18-28-16-20-10-4-1-5-11-20)31-26(24)30-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol?
(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol has a molecular weight of 452.64 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol is sourced from PubChem (CID 11762180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).