2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

C20H33F5OS — CID 67939396

IUPAC2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C20H28OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-10,18-19H,2-4,8,11-14,16H2,1H3;5*1H
InChIKeyPUOMSRPCNUUPFR-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.66
Rot. Bonds7

About 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (PubChem CID 67939396) has the molecular formula C20H33F5OS and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.

Molecular Properties

Compound Name2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
PubChem CID67939396
Molecular FormulaC20H33F5OS
Molecular Weight416.54 g/mol
Exact Mass416.22
IUPAC Name2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCCCCCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C20H28OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-10,18-19H,2-4,8,11-14,16H2,1H3;5*1H
InChIKeyPUOMSRPCNUUPFR-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The IUPAC name of 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (CID 67939396) is 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.
What is the SMILES notation for 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The canonical SMILES for 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is CCCCCCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F.
What is the InChIKey of 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The InChIKey is PUOMSRPCNUUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-10,18-19H,2-4,8,11-14,16H2,1H3;5*1H.
What are the key properties of 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride has a molecular weight of 416.54 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is sourced from PubChem (CID 67939396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).