methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C13H14O4S — CID 10244655

IUPACmethyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C13H14O4S/c1-16-11(14)7-9-8-17-13(15)12(9)18-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyBYQAIBFKIUGOSP-SKDRFNHKSA-N
MW266.32 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10244655) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10244655
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C13H14O4S/c1-16-11(14)7-9-8-17-13(15)12(9)18-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyBYQAIBFKIUGOSP-SKDRFNHKSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
2(3H)-Furanone, dihydro-3-(phenylthio)-
CID 10997893
3-(4-Fluorophenyl)sulfanyl-4-propyloxolan-2-one
CID 156225748
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
5-(Phenylsulfanyl-methyl)-tetrahydro-furan-2-one
CID 10976691
tert-butyl (2R,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 11044618
1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate
CID 11129760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10244655) is methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@@H]1COC(=O)[C@H]1Sc1ccccc1.
What is the InChIKey of methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is BYQAIBFKIUGOSP-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H14O4S/c1-16-11(14)7-9-8-17-13(15)12(9)18-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 266.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10244655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).