4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol

C25H22F6OS — CID 134374853

IUPAC4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol
SMILESFc1cc(C2=CCC(C3CCC(S)CC3)C=C2)ccc1-c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C25H22F6OS/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(33)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)32-25(29,30)31/h1,3-4,7,10-15,19,33H,2,5-6,8-9H2
InChIKeyULDCSEWCRCPXOM-UHFFFAOYSA-N
MW484.51 g/mol
LogP8.12
Rot. Bonds4

About 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol

4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol (PubChem CID 134374853) has the molecular formula C25H22F6OS and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol
PubChem CID134374853
Molecular FormulaC25H22F6OS
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol
SMILESFc1cc(C2=CCC(C3CCC(S)CC3)C=C2)ccc1-c1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C25H22F6OS/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(33)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)32-25(29,30)31/h1,3-4,7,10-15,19,33H,2,5-6,8-9H2
InChIKeyULDCSEWCRCPXOM-UHFFFAOYSA-N
XLogP8.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol?
The IUPAC name of 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol (CID 134374853) is 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol?
The canonical SMILES for 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol is Fc1cc(C2=CCC(C3CCC(S)CC3)C=C2)ccc1-c1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol?
The InChIKey is ULDCSEWCRCPXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6OS/c26-21-11-17(16-3-1-14(2-4-16)15-5-8-19(33)9-6-15)7-10-20(21)18-12-22(27)24(23(28)13-18)32-25(29,30)31/h1,3-4,7,10-15,19,33H,2,5-6,8-9H2.
What are the key properties of 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol?
4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol has a molecular weight of 484.51 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexa-2,4-dien-1-yl]cyclohexane-1-thiol is sourced from PubChem (CID 134374853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).