1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride

C24H37F5OS — CID 67939407

IUPAC1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
SMILESCCCCCC1CCC(c2ccc(COSc3ccccc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/C24H32OS.5FH/c1-2-3-5-8-20-11-15-22(16-12-20)23-17-13-21(14-18-23)19-25-26-24-9-6-4-7-10-24;;;;;/h4,6-7,9-10,13-14,17-18,20,22H,2-3,5,8,11-12,15-16,19H2,1H3;5*1H
InChIKeySCTCPTSXUOECKW-UHFFFAOYSA-N
MW468.62 g/mol
LogP8.53
Rot. Bonds9

About 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride

1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride (PubChem CID 67939407) has the molecular formula C24H37F5OS and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
PubChem CID67939407
Molecular FormulaC24H37F5OS
Molecular Weight468.62 g/mol
Exact Mass468.25
IUPAC Name1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
SMILESCCCCCC1CCC(c2ccc(COSc3ccccc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/C24H32OS.5FH/c1-2-3-5-8-20-11-15-22(16-12-20)23-17-13-21(14-18-23)19-25-26-24-9-6-4-7-10-24;;;;;/h4,6-7,9-10,13-14,17-18,20,22H,2-3,5,8,11-12,15-16,19H2,1H3;5*1H
InChIKeySCTCPTSXUOECKW-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(4-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939452
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride (CID 67939407) is 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride is CCCCCC1CCC(c2ccc(COSc3ccccc3)cc2)CC1.F.F.F.F.F.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
The InChIKey is SCTCPTSXUOECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32OS.5FH/c1-2-3-5-8-20-11-15-22(16-12-20)23-17-13-21(14-18-23)19-25-26-24-9-6-4-7-10-24;;;;;/h4,6-7,9-10,13-14,17-18,20,22H,2-3,5,8,11-12,15-16,19H2,1H3;5*1H.
What are the key properties of 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride?
1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride has a molecular weight of 468.62 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride is sourced from PubChem (CID 67939407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).