(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

C26H28O2S2 — CID 11026498

IUPAC(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COC[C@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26?/m0/s1
InChIKeyAJOOJPRYRSQRLM-LHJLODMPSA-N
MW436.64 g/mol
LogP6.55
Rot. Bonds10

About (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (PubChem CID 11026498) has the molecular formula C26H28O2S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.

Molecular Properties

Compound Name(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
PubChem CID11026498
Molecular FormulaC26H28O2S2
Molecular Weight436.64 g/mol
Exact Mass436.15
IUPAC Name(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COC[C@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26?/m0/s1
InChIKeyAJOOJPRYRSQRLM-LHJLODMPSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The IUPAC name of (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (CID 11026498) is (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.
What is the SMILES notation for (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The canonical SMILES for (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is c1ccc(COC[C@H]2SC(SCc3ccccc3)C[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The InChIKey is AJOOJPRYRSQRLM-LHJLODMPSA-N. The full InChI is InChI=1S/C26H28O2S2/c1-4-10-21(11-5-1)17-27-19-25-24(28-18-22-12-6-2-7-13-22)16-26(30-25)29-20-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26?/m0/s1.
What are the key properties of (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane has a molecular weight of 436.64 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is sourced from PubChem (CID 11026498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).