2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride

C21H39F5OS — CID 67939386

IUPAC2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCCOC1CCC(CCSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H34OS.5FH/c1-2-3-4-5-9-17-22-20-14-12-19(13-15-20)16-18-23-21-10-7-6-8-11-21;;;;;/h6-8,10-11,19-20H,2-5,9,12-18H2,1H3;5*1H
InChIKeyDIHUCHZDOBCOGF-UHFFFAOYSA-N
MW434.60 g/mol
LogP7.48
Rot. Bonds11

About 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride

2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride (PubChem CID 67939386) has the molecular formula C21H39F5OS and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride.

Molecular Properties

Compound Name2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride
PubChem CID67939386
Molecular FormulaC21H39F5OS
Molecular Weight434.60 g/mol
Exact Mass434.26
IUPAC Name2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCCOC1CCC(CCSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H34OS.5FH/c1-2-3-4-5-9-17-22-20-14-12-19(13-15-20)16-18-23-21-10-7-6-8-11-21;;;;;/h6-8,10-11,19-20H,2-5,9,12-18H2,1H3;5*1H
InChIKeyDIHUCHZDOBCOGF-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride?
The IUPAC name of 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride (CID 67939386) is 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride.
What is the SMILES notation for 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride?
The canonical SMILES for 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride is CCCCCCCOC1CCC(CCSc2ccccc2)CC1.F.F.F.F.F.
What is the InChIKey of 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride?
The InChIKey is DIHUCHZDOBCOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34OS.5FH/c1-2-3-4-5-9-17-22-20-14-12-19(13-15-20)16-18-23-21-10-7-6-8-11-21;;;;;/h6-8,10-11,19-20H,2-5,9,12-18H2,1H3;5*1H.
What are the key properties of 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride?
2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride has a molecular weight of 434.60 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxycyclohexyl)ethylsulfanylbenzene;pentahydrofluoride is sourced from PubChem (CID 67939386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).