(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one

C21H24O4S — CID 118336622

IUPAC(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
SMILESCOCC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C1=O
InChIInChI=1S/C21H24O4S/c1-23-14-18-20(22)21(25-13-17-10-6-3-7-11-17)19(26-18)15-24-12-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18?,19-,21-/m1/s1
InChIKeyQLZXXQMJEQJONZ-NYKYFDBJSA-N
MW372.49 g/mol
LogP3.49
Rot. Bonds9

About (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one

(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one (PubChem CID 118336622) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one.

Molecular Properties

Compound Name(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
PubChem CID118336622
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
SMILESCOCC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C1=O
InChIInChI=1S/C21H24O4S/c1-23-14-18-20(22)21(25-13-17-10-6-3-7-11-17)19(26-18)15-24-12-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18?,19-,21-/m1/s1
InChIKeyQLZXXQMJEQJONZ-NYKYFDBJSA-N
XLogP3.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
CID 10758680
(4R,5R)-2-(2-methoxyethylamino)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-one
CID 143326454
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The IUPAC name of (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one (CID 118336622) is (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one.
What is the SMILES notation for (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The canonical SMILES for (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one is COCC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C1=O.
What is the InChIKey of (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The InChIKey is QLZXXQMJEQJONZ-NYKYFDBJSA-N. The full InChI is InChI=1S/C21H24O4S/c1-23-14-18-20(22)21(25-13-17-10-6-3-7-11-17)19(26-18)15-24-12-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18?,19-,21-/m1/s1.
What are the key properties of (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one has a molecular weight of 372.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one is sourced from PubChem (CID 118336622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).