methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate

C15H20O4S — CID 100971413

IUPACmethyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C15H20O4S/c1-17-11-8-12(9-14(16)18-2)19-15(10-11)20-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-/m0/s1
InChIKeyBQCGECNGGXSHMX-HUBLWGQQSA-N
MW296.39 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate

methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate (PubChem CID 100971413) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate
PubChem CID100971413
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C15H20O4S/c1-17-11-8-12(9-14(16)18-2)19-15(10-11)20-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-/m0/s1
InChIKeyBQCGECNGGXSHMX-HUBLWGQQSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 56667026
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
Ethyl 3-oxo-1-phenyl-1lambda4-thiacycloheptene-2-carboxylate
CID 13758828
4-(Benzenesulfonyl)-6-methyloxan-2-one
CID 14056123
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate
CID 134850594
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
5-(Benzenesulfonyl)-6-prop-2-enyloxan-2-one
CID 134982669
methyl 4-[(2R,3S)-3-phenylsulfanyloxiran-2-yl]butanoate
CID 134988626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate (CID 100971413) is methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](OC)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate?
The InChIKey is BQCGECNGGXSHMX-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H20O4S/c1-17-11-8-12(9-14(16)18-2)19-15(10-11)20-13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-/m0/s1.
What are the key properties of methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate?
methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]acetate is sourced from PubChem (CID 100971413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).