(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C24H25FO4S2 — CID 57331051

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25FO4S2/c1-13-3-4-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(13)12-18-9-10-19(31-18)14-5-7-17(25)8-6-14/h3-11,20-24,26-28H,12H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyLBMHVCXBTUOSBP-URYYLNOGSA-N
MW460.59 g/mol
LogP4.30
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 57331051) has the molecular formula C24H25FO4S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID57331051
Molecular FormulaC24H25FO4S2
Molecular Weight460.59 g/mol
Exact Mass460.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25FO4S2/c1-13-3-4-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(13)12-18-9-10-19(31-18)14-5-7-17(25)8-6-14/h3-11,20-24,26-28H,12H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyLBMHVCXBTUOSBP-URYYLNOGSA-N
XLogP4.30
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 57331051) is (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is LBMHVCXBTUOSBP-URYYLNOGSA-N. The full InChI is InChI=1S/C24H25FO4S2/c1-13-3-4-15(23-21(27)20(26)22(28)24(29-23)30-2)11-16(13)12-18-9-10-19(31-18)14-5-7-17(25)8-6-14/h3-11,20-24,26-28H,12H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 460.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 57331051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).