4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol

C18H16F4S — CID 130256822

IUPAC4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol
SMILESFc1ccc(-c2c(F)cc(C3CCC(S)CC3)cc2F)cc1F
InChIInChI=1S/C18H16F4S/c19-14-6-3-11(7-15(14)20)18-16(21)8-12(9-17(18)22)10-1-4-13(23)5-2-10/h3,6-10,13,23H,1-2,4-5H2
InChIKeyKDEXJBINAZTZBP-UHFFFAOYSA-N
MW340.39 g/mol
LogP5.87
Rot. Bonds2

About 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol

4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol (PubChem CID 130256822) has the molecular formula C18H16F4S and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol
PubChem CID130256822
Molecular FormulaC18H16F4S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol
SMILESFc1ccc(-c2c(F)cc(C3CCC(S)CC3)cc2F)cc1F
InChIInChI=1S/C18H16F4S/c19-14-6-3-11(7-15(14)20)18-16(21)8-12(9-17(18)22)10-1-4-13(23)5-2-10/h3,6-10,13,23H,1-2,4-5H2
InChIKeyKDEXJBINAZTZBP-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 55.87
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

2-(3,4-difluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 15376160
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-(4-propan-2-ylcyclohexyl)cyclohexyl]benzene
CID 163495624
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 158855287
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 58698614
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
CID 134374972
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol
CID 142035401
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
1,3-difluoro-2-(3-fluorophenyl)-5-(4-methylcyclohexyl)benzene
CID 18720860
4-[2,6-difluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]-2,6-difluorophenol
CID 20663575
1,3-difluoro-5-(4-methylcyclohexyl)-2-phenylbenzene
CID 18720868
4-[4-(4-cyclohexylcyclohexyl)phenyl]-1,2-difluorobenzene
CID 134241732

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol (CID 130256822) is 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol is Fc1ccc(-c2c(F)cc(C3CCC(S)CC3)cc2F)cc1F.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol?
The InChIKey is KDEXJBINAZTZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4S/c19-14-6-3-11(7-15(14)20)18-16(21)8-12(9-17(18)22)10-1-4-13(23)5-2-10/h3,6-10,13,23H,1-2,4-5H2.
What are the key properties of 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol?
4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol has a molecular weight of 340.39 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol is sourced from PubChem (CID 130256822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).