5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane

C21H20F4OS — CID 122500557

IUPAC5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane
SMILESC=CCCOC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C21H20F4OS/c1-2-3-8-26-15-5-7-20(27-12-15)13-4-6-16(17(22)9-13)14-10-18(23)21(25)19(24)11-14/h2,4,6,9-11,15,20H,1,3,5,7-8,12H2
InChIKeyMJVWKQFCZZMRFS-UHFFFAOYSA-N
MW396.45 g/mol
LogP6.44
Rot. Bonds6

About 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane

5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane (PubChem CID 122500557) has the molecular formula C21H20F4OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane.

Molecular Properties

Compound Name5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane
PubChem CID122500557
Molecular FormulaC21H20F4OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane
SMILESC=CCCOC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)SC1
InChIInChI=1S/C21H20F4OS/c1-2-3-8-26-15-5-7-20(27-12-15)13-4-6-16(17(22)9-13)14-10-18(23)21(25)19(24)11-14/h2,4,6,9-11,15,20H,1,3,5,7-8,12H2
InChIKeyMJVWKQFCZZMRFS-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane?
The IUPAC name of 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane (CID 122500557) is 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane.
What is the SMILES notation for 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane?
The canonical SMILES for 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane is C=CCCOC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)SC1.
What is the InChIKey of 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane?
The InChIKey is MJVWKQFCZZMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4OS/c1-2-3-8-26-15-5-7-20(27-12-15)13-4-6-16(17(22)9-13)14-10-18(23)21(25)19(24)11-14/h2,4,6,9-11,15,20H,1,3,5,7-8,12H2.
What are the key properties of 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane?
5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane has a molecular weight of 396.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane is sourced from PubChem (CID 122500557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).