4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol

C22H24F2S — CID 142035401

IUPAC4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol
SMILESFc1ccc(C2CCc3cc(C4CCC(S)CC4)ccc3C2)cc1F
InChIInChI=1S/C22H24F2S/c23-21-10-7-19(13-22(21)24)18-4-3-16-11-15(1-2-17(16)12-18)14-5-8-20(25)9-6-14/h1-2,7,10-11,13-14,18,20,25H,3-6,8-9,12H2
InChIKeyFDYLTPUOWLWSLJ-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.19
Rot. Bonds2

About 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol

4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol (PubChem CID 142035401) has the molecular formula C22H24F2S and a molecular weight of 358.50 g/mol. Its IUPAC name is 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol
PubChem CID142035401
Molecular FormulaC22H24F2S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol
SMILESFc1ccc(C2CCc3cc(C4CCC(S)CC4)ccc3C2)cc1F
InChIInChI=1S/C22H24F2S/c23-21-10-7-19(13-22(21)24)18-4-3-16-11-15(1-2-17(16)12-18)14-5-8-20(25)9-6-14/h1-2,7,10-11,13-14,18,20,25H,3-6,8-9,12H2
InChIKeyFDYLTPUOWLWSLJ-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.19
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

(3S)-3-(3,4-difluorophenyl)cyclopentan-1-one
CID 95375871
4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol
CID 130256822
4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol
CID 142035398
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
CID 134374972
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495
4-[4-(2-cyclohexylethyl)cyclohexyl]-1,2-difluorobenzene;rhenium
CID 163819599
2-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-6-methylnaphthalene
CID 139848916
1,2-difluoro-4-(4-methoxycyclohexyl)benzene
CID 144809444
7,8-difluoro-2-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848801
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol?
The IUPAC name of 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol (CID 142035401) is 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol?
The canonical SMILES for 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol is Fc1ccc(C2CCc3cc(C4CCC(S)CC4)ccc3C2)cc1F.
What is the InChIKey of 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol?
The InChIKey is FDYLTPUOWLWSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2S/c23-21-10-7-19(13-22(21)24)18-4-3-16-11-15(1-2-17(16)12-18)14-5-8-20(25)9-6-14/h1-2,7,10-11,13-14,18,20,25H,3-6,8-9,12H2.
What are the key properties of 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol?
4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol has a molecular weight of 358.50 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol is sourced from PubChem (CID 142035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).