1-ethyl-1-methylpyrrolidin-1-ium-3-thiol

C7H16NS+ — CID 151886530

IUPAC1-ethyl-1-methylpyrrolidin-1-ium-3-thiol
SMILESCC[N+]1(C)CCC(S)C1
InChIInChI=1S/C7H15NS/c1-3-8(2)5-4-7(9)6-8/h7H,3-6H2,1-2H3/p+1
InChIKeySPVDUEANQAKXPQ-UHFFFAOYSA-O
MW146.28 g/mol
LogP1.15
Rot. Bonds1

About 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol

1-ethyl-1-methylpyrrolidin-1-ium-3-thiol (PubChem CID 151886530) has the molecular formula C7H16NS+ and a molecular weight of 146.28 g/mol. Its IUPAC name is 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol.

Molecular Properties

Compound Name1-ethyl-1-methylpyrrolidin-1-ium-3-thiol
PubChem CID151886530
Molecular FormulaC7H16NS+
Molecular Weight146.28 g/mol
Exact Mass146.10
IUPAC Name1-ethyl-1-methylpyrrolidin-1-ium-3-thiol
SMILESCC[N+]1(C)CCC(S)C1
InChIInChI=1S/C7H15NS/c1-3-8(2)5-4-7(9)6-8/h7H,3-6H2,1-2H3/p+1
InChIKeySPVDUEANQAKXPQ-UHFFFAOYSA-O
XLogP1.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
CID 130276515
1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
1,5-diethyl-1,4-dimethylazocan-1-ium
CID 123225609
methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide
CID 3048291
ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium
CID 3048288
4-ethyl-2-ethynyl-4-methylmorpholin-4-ium
CID 174261929
1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
1-ethyl-1-methylpyrrolidin-1-ium cyanide
CID 87321846
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
3-ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
CID 4226769
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
(1-ethyl-1-methylazepan-1-ium-4-yl) octadecanoate
CID 110188475

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol?
The IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol (CID 151886530) is 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol.
What is the SMILES notation for 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol?
The canonical SMILES for 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol is CC[N+]1(C)CCC(S)C1.
What is the InChIKey of 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol?
The InChIKey is SPVDUEANQAKXPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NS/c1-3-8(2)5-4-7(9)6-8/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol?
1-ethyl-1-methylpyrrolidin-1-ium-3-thiol has a molecular weight of 146.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpyrrolidin-1-ium-3-thiol is sourced from PubChem (CID 151886530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).