2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol

C24H23F3O4S2 — CID 76513058

IUPAC2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
SMILESCSC1OC(c2ccc(C)c(Cc3ccc(-c4cc(F)c(F)c(F)c4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C24H23F3O4S2/c1-11-3-4-12(23-21(29)20(28)22(30)24(31-23)32-2)7-13(11)8-15-5-6-18(33-15)14-9-16(25)19(27)17(26)10-14/h3-7,9-10,20-24,28-30H,8H2,1-2H3
InChIKeyXHEPCMJXSRZXJZ-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.57
Rot. Bonds5

About 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol

2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol (PubChem CID 76513058) has the molecular formula C24H23F3O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
PubChem CID76513058
Molecular FormulaC24H23F3O4S2
Molecular Weight496.57 g/mol
Exact Mass496.10
IUPAC Name2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
SMILESCSC1OC(c2ccc(C)c(Cc3ccc(-c4cc(F)c(F)c(F)c4)s3)c2)C(O)C(O)C1O
InChIInChI=1S/C24H23F3O4S2/c1-11-3-4-12(23-21(29)20(28)22(30)24(31-23)32-2)7-13(11)8-15-5-6-18(33-15)14-9-16(25)19(27)17(26)10-14/h3-7,9-10,20-24,28-30H,8H2,1-2H3
InChIKeyXHEPCMJXSRZXJZ-UHFFFAOYSA-N
XLogP4.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol (CID 76513058) is 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol is CSC1OC(c2ccc(C)c(Cc3ccc(-c4cc(F)c(F)c(F)c4)s3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is XHEPCMJXSRZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O4S2/c1-11-3-4-12(23-21(29)20(28)22(30)24(31-23)32-2)7-13(11)8-15-5-6-18(33-15)14-9-16(25)19(27)17(26)10-14/h3-7,9-10,20-24,28-30H,8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 496.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[4-methyl-3-[[5-(3,4,5-trifluorophenyl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 76513058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).