[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate

C14H22F3NO3S2 — CID 25041978

IUPAC[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate
SMILESCSC(C#CC1=CCCCC1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22NS.CHF3O3S/c1-14(2,3)13(15-4)11-10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h8,13H,5-7,9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLLDJCDEABRYFU-UHFFFAOYSA-M
MW373.46 g/mol
LogP2.94
Rot. Bonds2

About [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate

[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate (PubChem CID 25041978) has the molecular formula C14H22F3NO3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate
PubChem CID25041978
Molecular FormulaC14H22F3NO3S2
Molecular Weight373.46 g/mol
Exact Mass373.10
IUPAC Name[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate
SMILESCSC(C#CC1=CCCCC1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22NS.CHF3O3S/c1-14(2,3)13(15-4)11-10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h8,13H,5-7,9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLLDJCDEABRYFU-UHFFFAOYSA-M
XLogP2.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate (CID 25041978) is [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate is CSC(C#CC1=CCCCC1)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is DLLDJCDEABRYFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22NS.CHF3O3S/c1-14(2,3)13(15-4)11-10-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h8,13H,5-7,9H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate?
[3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 373.46 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexen-1-yl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 25041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).