1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium

C8H18NS+ — CID 132968856

IUPAC1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium
SMILESCSCC[N+]1(C)CCCC1
InChIInChI=1S/C8H18NS/c1-9(7-8-10-2)5-3-4-6-9/h3-8H2,1-2H3/q+1
InChIKeyCVLWAMRGZQMWKN-UHFFFAOYSA-N
MW160.31 g/mol
LogP1.59
Rot. Bonds3

About 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium

1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium (PubChem CID 132968856) has the molecular formula C8H18NS+ and a molecular weight of 160.31 g/mol. Its IUPAC name is 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium
PubChem CID132968856
Molecular FormulaC8H18NS+
Molecular Weight160.31 g/mol
Exact Mass160.12
IUPAC Name1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium
SMILESCSCC[N+]1(C)CCCC1
InChIInChI=1S/C8H18NS/c1-9(7-8-10-2)5-3-4-6-9/h3-8H2,1-2H3/q+1
InChIKeyCVLWAMRGZQMWKN-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium (CID 132968856) is 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium is CSCC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium?
The InChIKey is CVLWAMRGZQMWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NS/c1-9(7-8-10-2)5-3-4-6-9/h3-8H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium?
1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium has a molecular weight of 160.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylsulfanylethyl)pyrrolidin-1-ium is sourced from PubChem (CID 132968856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).