1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium

C9H20NOS+ — CID 58850409

IUPAC1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium
SMILESCCS(=O)CC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NOS/c1-3-12(11)9-8-10(2)6-4-5-7-10/h3-9H2,1-2H3/q+1
InChIKeyQTMWNXDLVKHVPK-UHFFFAOYSA-N
MW190.33 g/mol
LogP1.00
Rot. Bonds4

About 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium

1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium (PubChem CID 58850409) has the molecular formula C9H20NOS+ and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium
PubChem CID58850409
Molecular FormulaC9H20NOS+
Molecular Weight190.33 g/mol
Exact Mass190.13
IUPAC Name1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium
SMILESCCS(=O)CC[N+]1(C)CCCC1
InChIInChI=1S/C9H20NOS/c1-3-12(11)9-8-10(2)6-4-5-7-10/h3-9H2,1-2H3/q+1
InChIKeyQTMWNXDLVKHVPK-UHFFFAOYSA-N
XLogP1.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 51.00
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-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium (CID 58850409) is 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium is CCS(=O)CC[N+]1(C)CCCC1.
What is the InChIKey of 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium?
The InChIKey is QTMWNXDLVKHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NOS/c1-3-12(11)9-8-10(2)6-4-5-7-10/h3-9H2,1-2H3/q+1.
What are the key properties of 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium?
1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium has a molecular weight of 190.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfinylethyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 58850409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).