(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol

C13H17FO3S — CID 137498486

IUPAC(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17FO3S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-13,15-16H,1-2H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyWJZIUIITTZWXCH-ZMHPAJMFSA-N
MW272.34 g/mol
LogP1.89
Rot. Bonds2

About (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol

(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol (PubChem CID 137498486) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol
PubChem CID137498486
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17FO3S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-13,15-16H,1-2H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyWJZIUIITTZWXCH-ZMHPAJMFSA-N
XLogP1.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol (CID 137498486) is (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol is Cc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The InChIKey is WJZIUIITTZWXCH-ZMHPAJMFSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-13,15-16H,1-2H3/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol has a molecular weight of 272.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol is sourced from PubChem (CID 137498486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).