1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate

C9H18N2OS — CID 86639054

IUPAC1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate
SMILESCC[N+]1(COC)CCCC1.N#C[S-]
InChIInChI=1S/C8H18NO.CHNS/c1-3-9(8-10-2)6-4-5-7-9;2-1-3/h3-8H2,1-2H3;3H/q+1;/p-1
InChIKeyQSICEXBEIZFBML-UHFFFAOYSA-M
MW202.32 g/mol
LogP1.24
Rot. Bonds3

About 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate

1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate (PubChem CID 86639054) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate.

Molecular Properties

Compound Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate
PubChem CID86639054
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate
SMILESCC[N+]1(COC)CCCC1.N#C[S-]
InChIInChI=1S/C8H18NO.CHNS/c1-3-9(8-10-2)6-4-5-7-9;2-1-3/h3-8H2,1-2H3;3H/q+1;/p-1
InChIKeyQSICEXBEIZFBML-UHFFFAOYSA-M
XLogP1.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(ethoxymethyl)-1-ethylpyrrolidin-1-ium chloride
CID 23116063
chloro(trifluoro)boranuide;1-(methoxymethyl)-1-propylpyrrolidin-1-ium
CID 87174938
1,1-diethylpiperidin-1-ium;methane;iodide
CID 158053029
1,1-diethylpyrrolidin-1-ium tetrafluoroborate
CID 23156701
1-ethyl-1-propylpyrrolidin-1-ium chloride
CID 66776312
methyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate
CID 89110280
1-butyl-1-(2-methoxyethyl)pyrrolidin-1-ium
CID 66835460
1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium
CID 23116079
tripotassium;trithiocyanate
CID 155294636
1-ethyl-1-prop-2-enylpiperidin-1-ium
CID 14615527
1-ethyl-1-undecylpyrrolidin-1-ium chloride
CID 171571216
1-(cyclobutylmethyl)-1-ethylazocan-1-ium
CID 22646006

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate?
The IUPAC name of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate (CID 86639054) is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate.
What is the SMILES notation for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate?
The canonical SMILES for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate is CC[N+]1(COC)CCCC1.N#C[S-].
What is the InChIKey of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate?
The InChIKey is QSICEXBEIZFBML-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.CHNS/c1-3-9(8-10-2)6-4-5-7-9;2-1-3/h3-8H2,1-2H3;3H/q+1;/p-1.
What are the key properties of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate?
1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate has a molecular weight of 202.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium thiocyanate is sourced from PubChem (CID 86639054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).