[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate

C25H22O4S2 — CID 10503736

IUPAC[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22O4S2/c1-18(26)28-24-22(17-23(27)29-24)25(19-11-5-2-6-12-19,30-20-13-7-3-8-14-20)31-21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3/t22-,24-/m1/s1
InChIKeyGRGWBUSIICSIFR-ISKFKSNPSA-N
MW450.58 g/mol
LogP5.88
Rot. Bonds7

About [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate

[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate (PubChem CID 10503736) has the molecular formula C25H22O4S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
PubChem CID10503736
Molecular FormulaC25H22O4S2
Molecular Weight450.58 g/mol
Exact Mass450.10
IUPAC Name[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22O4S2/c1-18(26)28-24-22(17-23(27)29-24)25(19-11-5-2-6-12-19,30-20-13-7-3-8-14-20)31-21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3/t22-,24-/m1/s1
InChIKeyGRGWBUSIICSIFR-ISKFKSNPSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
CID 12638041
Ethyl 2-phenyl-5,5-bis(phenylsulfanyl)pentanoate
CID 15501158
Ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
Ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
CID 101106182
Ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate
CID 132820688
Ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 134879379
Ethyl 3,3-bis[(4-methylphenyl)sulfanyl]-3-phenylpropanoate
CID 14593773
(17R)-3,3,17-trimethyl-13,13-bis(phenylsulfanyl)-1,5,15-trioxaspiro[5.12]octadecan-14-one
CID 21628097
3-Benzyl-5-phenylsulfanyloxolan-2-one
CID 12727641
Ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate
CID 56977874
[4-[2-(2-Oxooxolan-3-yl)ethyl]phenyl]-diphenylsulfanium
CID 59378976
Bis(4-methylphenyl)-[4-(2-oxooxolan-3-yl)phenyl]sulfanium
CID 59378984

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate?
The IUPAC name of [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate (CID 10503736) is [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate?
The InChIKey is GRGWBUSIICSIFR-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H22O4S2/c1-18(26)28-24-22(17-23(27)29-24)25(19-11-5-2-6-12-19,30-20-13-7-3-8-14-20)31-21-15-9-4-10-16-21/h2-16,22,24H,17H2,1H3/t22-,24-/m1/s1.
What are the key properties of [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate?
[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate has a molecular weight of 450.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate is sourced from PubChem (CID 10503736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).