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

C16H20O4S — CID 11150978

IUPACmethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C16H20O4S/c1-3-7-13-12(10-14(17)19-2)15(16(18)20-13)21-11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7,10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyMNTDSKPOFVPYNP-NFAWXSAZSA-N
MW308.40 g/mol
LogP3.05
Rot. Bonds6

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

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate (PubChem CID 11150978) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
PubChem CID11150978
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namemethyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
SMILESCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C16H20O4S/c1-3-7-13-12(10-14(17)19-2)15(16(18)20-13)21-11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7,10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyMNTDSKPOFVPYNP-NFAWXSAZSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate (CID 11150978) is methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate is CCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
The InChIKey is MNTDSKPOFVPYNP-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-7-13-12(10-14(17)19-2)15(16(18)20-13)21-11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7,10H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate has a molecular weight of 308.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate is sourced from PubChem (CID 11150978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).