(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane

C22H27FO3S — CID 118336362

IUPAC(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane
SMILESCOC1S[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccc(C)cc2)[C@H]1F
InChIInChI=1S/C22H27FO3S/c1-15-4-8-17(9-5-15)12-25-14-19-21(20(23)22(24-3)27-19)26-13-18-10-6-16(2)7-11-18/h4-11,19-22H,12-14H2,1-3H3/t19-,20-,21-,22?/m1/s1
InChIKeyQMSWOKQXLPILCJ-NJTYFVPYSA-N
MW390.52 g/mol
LogP4.83
Rot. Bonds8

About (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane

(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane (PubChem CID 118336362) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane.

Molecular Properties

Compound Name(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane
PubChem CID118336362
Molecular FormulaC22H27FO3S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Name(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane
SMILESCOC1S[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccc(C)cc2)[C@H]1F
InChIInChI=1S/C22H27FO3S/c1-15-4-8-17(9-5-15)12-25-14-19-21(20(23)22(24-3)27-19)26-13-18-10-6-16(2)7-11-18/h4-11,19-22H,12-14H2,1-3H3/t19-,20-,21-,22?/m1/s1
InChIKeyQMSWOKQXLPILCJ-NJTYFVPYSA-N
XLogP4.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane?
The IUPAC name of (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane (CID 118336362) is (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane.
What is the SMILES notation for (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane?
The canonical SMILES for (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane is COC1S[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccc(C)cc2)[C@H]1F.
What is the InChIKey of (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane?
The InChIKey is QMSWOKQXLPILCJ-NJTYFVPYSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-15-4-8-17(9-5-15)12-25-14-19-21(20(23)22(24-3)27-19)26-13-18-10-6-16(2)7-11-18/h4-11,19-22H,12-14H2,1-3H3/t19-,20-,21-,22?/m1/s1.
What are the key properties of (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane?
(3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane has a molecular weight of 390.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-fluoro-2-methoxy-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane is sourced from PubChem (CID 118336362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).