2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

C16H25F5OS — CID 67939393

IUPAC2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C16H20OS.5FH/c1-2-17-15-10-8-14(9-11-15)12-13-18-16-6-4-3-5-7-16;;;;;/h3-7,14-15H,2,8-11H2,1H3;5*1H
InChIKeyKHBYOKIFQHWEPC-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.10
Rot. Bonds3

About 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride

2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (PubChem CID 67939393) has the molecular formula C16H25F5OS and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.

Molecular Properties

Compound Name2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
PubChem CID67939393
Molecular FormulaC16H25F5OS
Molecular Weight360.43 g/mol
Exact Mass360.15
IUPAC Name2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
SMILESCCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F
InChIInChI=1S/C16H20OS.5FH/c1-2-17-15-10-8-14(9-11-15)12-13-18-16-6-4-3-5-7-16;;;;;/h3-7,14-15H,2,8-11H2,1H3;5*1H
InChIKeyKHBYOKIFQHWEPC-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The IUPAC name of 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride (CID 67939393) is 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride.
What is the SMILES notation for 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The canonical SMILES for 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is CCOC1CCC(C#CSc2ccccc2)CC1.F.F.F.F.F.
What is the InChIKey of 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
The InChIKey is KHBYOKIFQHWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS.5FH/c1-2-17-15-10-8-14(9-11-15)12-13-18-16-6-4-3-5-7-16;;;;;/h3-7,14-15H,2,8-11H2,1H3;5*1H.
What are the key properties of 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride?
2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride has a molecular weight of 360.43 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride is sourced from PubChem (CID 67939393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).