S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate

C24H28O5S — CID 11430295

IUPACS-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)CC1O[C@@H](CSC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H28O5S/c1-17(25)13-21-23(27-14-19-9-5-3-6-10-19)24(22(29-21)16-30-18(2)26)28-15-20-11-7-4-8-12-20/h3-12,21-24H,13-16H2,1-2H3/t21?,22-,23-,24-/m0/s1
InChIKeyVELNQRMRPFEHKS-NSBVFQKPSA-N
MW428.55 g/mol
LogP4.18
Rot. Bonds10

About S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate

S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate (PubChem CID 11430295) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
PubChem CID11430295
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC NameS-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)CC1O[C@@H](CSC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H28O5S/c1-17(25)13-21-23(27-14-19-9-5-3-6-10-19)24(22(29-21)16-30-18(2)26)28-15-20-11-7-4-8-12-20/h3-12,21-24H,13-16H2,1-2H3/t21?,22-,23-,24-/m0/s1
InChIKeyVELNQRMRPFEHKS-NSBVFQKPSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
CID 73041952
1-[(2R,3S,6R)-6-methyl-3-phenylmethoxyoxan-2-yl]propan-2-one
CID 11032697
S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
CID 59585089
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066

Frequently Asked Questions

What is the IUPAC name of S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate (CID 11430295) is S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate is CC(=O)CC1O[C@@H](CSC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate?
The InChIKey is VELNQRMRPFEHKS-NSBVFQKPSA-N. The full InChI is InChI=1S/C24H28O5S/c1-17(25)13-21-23(27-14-19-9-5-3-6-10-19)24(22(29-21)16-30-18(2)26)28-15-20-11-7-4-8-12-20/h3-12,21-24H,13-16H2,1-2H3/t21?,22-,23-,24-/m0/s1.
What are the key properties of S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate?
S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate has a molecular weight of 428.55 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 11430295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).