(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane

C26H28O3S — CID 71010582

IUPAC(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COCC2SC[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O3S/c1-4-10-21(11-5-1)16-27-19-25-26(29-18-23-14-8-3-9-15-23)24(20-30-25)28-17-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t24-,25?,26-/m0/s1
InChIKeyIISDOLHHPNAZII-ZURQMKNRSA-N
MW420.57 g/mol
LogP5.49
Rot. Bonds10

About (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane

(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane (PubChem CID 71010582) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane.

Molecular Properties

Compound Name(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
PubChem CID71010582
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Name(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
SMILESc1ccc(COCC2SC[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O3S/c1-4-10-21(11-5-1)16-27-19-25-26(29-18-23-14-8-3-9-15-23)24(20-30-25)28-17-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t24-,25?,26-/m0/s1
InChIKeyIISDOLHHPNAZII-ZURQMKNRSA-N
XLogP5.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-(phenylmethoxymethyl)thiirane
CID 12015177
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(2R,3S,4S)-2-ethyl-3-methyl-4-phenylmethoxythiolane
CID 58320971
(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
CID 10758680
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 46783615
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane?
The IUPAC name of (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane (CID 71010582) is (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane.
What is the SMILES notation for (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane?
The canonical SMILES for (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane is c1ccc(COCC2SC[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane?
The InChIKey is IISDOLHHPNAZII-ZURQMKNRSA-N. The full InChI is InChI=1S/C26H28O3S/c1-4-10-21(11-5-1)16-27-19-25-26(29-18-23-14-8-3-9-15-23)24(20-30-25)28-17-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t24-,25?,26-/m0/s1.
What are the key properties of (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane?
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane has a molecular weight of 420.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane is sourced from PubChem (CID 71010582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).