1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride

C22H33F5S — CID 67939353

IUPAC1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride
SMILESCCCCc1ccc(C2CCC(Sc3ccccc3)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C22H28S.5FH/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21;;;;;/h4-6,8-13,20,22H,2-3,7,14-17H2,1H3;5*1H
InChIKeyNQRRAMAFKCKOLV-UHFFFAOYSA-N
MW424.56 g/mol
LogP7.61
Rot. Bonds6

About 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride

1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride (PubChem CID 67939353) has the molecular formula C22H33F5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride.

Molecular Properties

Compound Name1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride
PubChem CID67939353
Molecular FormulaC22H33F5S
Molecular Weight424.56 g/mol
Exact Mass424.22
IUPAC Name1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride
SMILESCCCCc1ccc(C2CCC(Sc3ccccc3)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C22H28S.5FH/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21;;;;;/h4-6,8-13,20,22H,2-3,7,14-17H2,1H3;5*1H
InChIKeyNQRRAMAFKCKOLV-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-phenylsulfanylcyclohexyl)-4-propylbenzene;pentahydrofluoride
CID 67939384
1-ethyl-4-(4-phenylsulfanylcyclohexyl)benzene
CID 19992933
phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 54025761
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939407
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride?
The IUPAC name of 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride (CID 67939353) is 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride.
What is the SMILES notation for 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride?
The canonical SMILES for 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride is CCCCc1ccc(C2CCC(Sc3ccccc3)CC2)cc1.F.F.F.F.F.
What is the InChIKey of 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride?
The InChIKey is NQRRAMAFKCKOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28S.5FH/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)23-21-8-5-4-6-9-21;;;;;/h4-6,8-13,20,22H,2-3,7,14-17H2,1H3;5*1H.
What are the key properties of 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride?
1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride has a molecular weight of 424.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride is sourced from PubChem (CID 67939353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).