3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium

C8H18NO2S+ — CID 58091816

IUPAC3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
SMILESCCC1C[NH2+]CC1CS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-3-7-4-9-5-8(7)6-12(2,10)11/h7-9H,3-6H2,1-2H3/p+1
InChIKeyVOHTZZPBLHTASG-UHFFFAOYSA-O
MW192.30 g/mol
LogP-0.75
Rot. Bonds3

About 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium

3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium (PubChem CID 58091816) has the molecular formula C8H18NO2S+ and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
PubChem CID58091816
Molecular FormulaC8H18NO2S+
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium
SMILESCCC1C[NH2+]CC1CS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-3-7-4-9-5-8(7)6-12(2,10)11/h7-9H,3-6H2,1-2H3/p+1
InChIKeyVOHTZZPBLHTASG-UHFFFAOYSA-O
XLogP-0.75
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The IUPAC name of 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium (CID 58091816) is 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium.
What is the SMILES notation for 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The canonical SMILES for 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium is CCC1C[NH2+]CC1CS(C)(=O)=O.
What is the InChIKey of 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
The InChIKey is VOHTZZPBLHTASG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2S/c1-3-7-4-9-5-8(7)6-12(2,10)11/h7-9H,3-6H2,1-2H3/p+1.
What are the key properties of 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium?
3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium has a molecular weight of 192.30 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium is sourced from PubChem (CID 58091816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).