2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane

C28H28F4O2S — CID 122500825

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane
SMILESCOCCCOCC1CCC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C28H28F4O2S/c1-33-11-2-12-34-16-18-3-10-28(35-17-18)21-5-8-23(26(31)15-21)19-4-7-22(25(30)13-19)20-6-9-24(29)27(32)14-20/h4-9,13-15,18,28H,2-3,10-12,16-17H2,1H3
InChIKeyMVHNTMYSAQXJQF-UHFFFAOYSA-N
MW504.59 g/mol
LogP7.81
Rot. Bonds9

About 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane (PubChem CID 122500825) has the molecular formula C28H28F4O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane
PubChem CID122500825
Molecular FormulaC28H28F4O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane
SMILESCOCCCOCC1CCC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C28H28F4O2S/c1-33-11-2-12-34-16-18-3-10-28(35-17-18)21-5-8-23(26(31)15-21)19-4-7-22(25(30)13-19)20-6-9-24(29)27(32)14-20/h4-9,13-15,18,28H,2-3,10-12,16-17H2,1H3
InChIKeyMVHNTMYSAQXJQF-UHFFFAOYSA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane (CID 122500825) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane is COCCCOCC1CCC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)SC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane?
The InChIKey is MVHNTMYSAQXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4O2S/c1-33-11-2-12-34-16-18-3-10-28(35-17-18)21-5-8-23(26(31)15-21)19-4-7-22(25(30)13-19)20-6-9-24(29)27(32)14-20/h4-9,13-15,18,28H,2-3,10-12,16-17H2,1H3.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane has a molecular weight of 504.59 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane is sourced from PubChem (CID 122500825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).