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

C24H25FO4S2 — CID 76513026

IUPAC2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCSC1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(O)C(O)C1O
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
InChIKeyLBMHVCXBTUOSBP-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.30
Rot. Bonds5

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

2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 76513026) has the molecular formula C24H25FO4S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID76513026
Molecular FormulaC24H25FO4S2
Molecular Weight460.59 g/mol
Exact Mass460.12
IUPAC Name2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCSC1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(O)C(O)C1O
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
InChIKeyLBMHVCXBTUOSBP-UHFFFAOYSA-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 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 76513026) is 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CSC1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is LBMHVCXBTUOSBP-UHFFFAOYSA-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.
What are the key properties of 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
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 2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 76513026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).