4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol

C26H31F3S — CID 139333213

IUPAC4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol
SMILESCc1cc(-c2ccc(C3CCCC(C4CCC(S)CC4)CC3)cc2F)cc(F)c1F
InChIInChI=1S/C26H31F3S/c1-16-13-21(15-25(28)26(16)29)23-12-9-20(14-24(23)27)18-4-2-3-17(5-6-18)19-7-10-22(30)11-8-19/h9,12-15,17-19,22,30H,2-8,10-11H2,1H3
InChIKeyJKWQRUXWSKAENU-UHFFFAOYSA-N
MW432.60 g/mol
LogP8.23
Rot. Bonds3

About 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol

4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol (PubChem CID 139333213) has the molecular formula C26H31F3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol
PubChem CID139333213
Molecular FormulaC26H31F3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol
SMILESCc1cc(-c2ccc(C3CCCC(C4CCC(S)CC4)CC3)cc2F)cc(F)c1F
InChIInChI=1S/C26H31F3S/c1-16-13-21(15-25(28)26(16)29)23-12-9-20(14-24(23)27)18-4-2-3-17(5-6-18)19-7-10-22(30)11-8-19/h9,12-15,17-19,22,30H,2-8,10-11H2,1H3
InChIKeyJKWQRUXWSKAENU-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
CID 134374972
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-ol
CID 141391242
4-[4-[4-(3,4-difluoro-5-phosphanylphenyl)-3-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 134374865
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
CID 18787931
[4-[4-[3-fluoro-4-(4-methylphenyl)phenyl]cyclohexyl]cyclohexyl]methylsilane
CID 137329327
cyclohexylcyclohexane;2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 91598886
3-chloro-1-[4-(4-cyclobutylcyclohexyl)phenyl]-2-fluoro-4-methylbenzene
CID 167572512

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol?
The IUPAC name of 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol (CID 139333213) is 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol?
The canonical SMILES for 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol is Cc1cc(-c2ccc(C3CCCC(C4CCC(S)CC4)CC3)cc2F)cc(F)c1F.
What is the InChIKey of 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol?
The InChIKey is JKWQRUXWSKAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3S/c1-16-13-21(15-25(28)26(16)29)23-12-9-20(14-24(23)27)18-4-2-3-17(5-6-18)19-7-10-22(30)11-8-19/h9,12-15,17-19,22,30H,2-8,10-11H2,1H3.
What are the key properties of 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol?
4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol has a molecular weight of 432.60 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol is sourced from PubChem (CID 139333213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).