5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane

C30H30F6OS — CID 122500823

IUPAC5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane
SMILESCCCCOCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)SC1
InChIInChI=1S/C30H30F6OS/c1-2-3-13-37-14-12-19-4-11-28(38-18-19)21-7-5-20(6-8-21)22-9-10-24(25(31)15-22)23-16-26(32)29(27(33)17-23)30(34,35)36/h5-10,15-17,19,28H,2-4,11-14,18H2,1H3
InChIKeyIGQPSMWIAZJLIM-UHFFFAOYSA-N
MW552.62 g/mol
LogP9.85
Rot. Bonds9

About 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane

5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane (PubChem CID 122500823) has the molecular formula C30H30F6OS and a molecular weight of 552.62 g/mol. Its IUPAC name is 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane.

Molecular Properties

Compound Name5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane
PubChem CID122500823
Molecular FormulaC30H30F6OS
Molecular Weight552.62 g/mol
Exact Mass552.19
IUPAC Name5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane
SMILESCCCCOCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)SC1
InChIInChI=1S/C30H30F6OS/c1-2-3-13-37-14-12-19-4-11-28(38-18-19)21-7-5-20(6-8-21)22-9-10-24(25(31)15-22)23-16-26(32)29(27(33)17-23)30(34,35)36/h5-10,15-17,19,28H,2-4,11-14,18H2,1H3
InChIKeyIGQPSMWIAZJLIM-UHFFFAOYSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane?
The IUPAC name of 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane (CID 122500823) is 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane.
What is the SMILES notation for 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane?
The canonical SMILES for 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane is CCCCOCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)SC1.
What is the InChIKey of 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane?
The InChIKey is IGQPSMWIAZJLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6OS/c1-2-3-13-37-14-12-19-4-11-28(38-18-19)21-7-5-20(6-8-21)22-9-10-24(25(31)15-22)23-16-26(32)29(27(33)17-23)30(34,35)36/h5-10,15-17,19,28H,2-4,11-14,18H2,1H3.
What are the key properties of 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane?
5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane has a molecular weight of 552.62 g/mol, XLogP of 9.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethyl)-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]thiane is sourced from PubChem (CID 122500823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).