[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane

C16H19F5OS — CID 88523409

IUPAC[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F5OS/c1-2-22-15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(17,18,19,20)21/h7-8,11-13,15H,2,5-6,9-10H2,1H3
InChIKeyQTDARYIKKSWELI-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.29
Rot. Bonds3

About [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane

[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 88523409) has the molecular formula C16H19F5OS and a molecular weight of 354.38 g/mol. Its IUPAC name is [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
PubChem CID88523409
Molecular FormulaC16H19F5OS
Molecular Weight354.38 g/mol
Exact Mass354.11
IUPAC Name[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F5OS/c1-2-22-15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(17,18,19,20)21/h7-8,11-13,15H,2,5-6,9-10H2,1H3
InChIKeyQTDARYIKKSWELI-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane (CID 88523409) is [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane is CCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is QTDARYIKKSWELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5OS/c1-2-22-15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(17,18,19,20)21/h7-8,11-13,15H,2,5-6,9-10H2,1H3.
What are the key properties of [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
[4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 354.38 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 88523409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).