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

C19H20O3S — CID 10758680

IUPAC(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
SMILESO=C1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c20-17-14-23-18(13-21-11-15-7-3-1-4-8-15)19(17)22-12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2/t18-,19+/m0/s1
InChIKeyPVFQYHPKHJOKPJ-RBUKOAKNSA-N
MW328.43 g/mol
LogP3.47
Rot. Bonds7

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

(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one (PubChem CID 10758680) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
PubChem CID10758680
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
SMILESO=C1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c20-17-14-23-18(13-21-11-15-7-3-1-4-8-15)19(17)22-12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2/t18-,19+/m0/s1
InChIKeyPVFQYHPKHJOKPJ-RBUKOAKNSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(4S,5R)-2-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one
CID 118336622
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
2-(phenylmethoxymethyl)thiirane
CID 12015177
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737
(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
2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one
CID 141134991
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The IUPAC name of (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one (CID 10758680) is (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one.
What is the SMILES notation for (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The canonical SMILES for (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one is O=C1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
The InChIKey is PVFQYHPKHJOKPJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20O3S/c20-17-14-23-18(13-21-11-15-7-3-1-4-8-15)19(17)22-12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2/t18-,19+/m0/s1.
What are the key properties of (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one?
(4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one has a molecular weight of 328.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-one is sourced from PubChem (CID 10758680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).