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

C18H23F5OS — CID 88523490

IUPAC[4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F5OS/c1-2-3-14-24-17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)25(19,20,21,22)23/h8-9,12-13,15,17H,2-3,6-7,10-11,14H2,1H3
InChIKeyRFTCFZIXISAJIW-UHFFFAOYSA-N
MW382.44 g/mol
LogP7.07
Rot. Bonds5

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

[4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 88523490) has the molecular formula C18H23F5OS and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
PubChem CID88523490
Molecular FormulaC18H23F5OS
Molecular Weight382.44 g/mol
Exact Mass382.14
IUPAC Name[4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F5OS/c1-2-3-14-24-17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)25(19,20,21,22)23/h8-9,12-13,15,17H,2-3,6-7,10-11,14H2,1H3
InChIKeyRFTCFZIXISAJIW-UHFFFAOYSA-N
XLogP7.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane (CID 88523490) is [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane is CCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is RFTCFZIXISAJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5OS/c1-2-3-14-24-17-10-6-15(7-11-17)4-5-16-8-12-18(13-9-16)25(19,20,21,22)23/h8-9,12-13,15,17H,2-3,6-7,10-11,14H2,1H3.
What are the key properties of [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane?
[4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 382.44 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 88523490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).