2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate

C7H15N2O2S- — CID 84664322

IUPAC2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate
SMILESCN(CCS(=O)[O-])C1CCNC1
InChIInChI=1S/C7H16N2O2S/c1-9(4-5-12(10)11)7-2-3-8-6-7/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyPKGQELKGXFGGAN-UHFFFAOYSA-M
MW191.28 g/mol
LogP-0.84
Rot. Bonds4

About 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate

2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate (PubChem CID 84664322) has the molecular formula C7H15N2O2S- and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate.

Molecular Properties

Compound Name2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate
PubChem CID84664322
Molecular FormulaC7H15N2O2S-
Molecular Weight191.28 g/mol
Exact Mass191.09
IUPAC Name2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate
SMILESCN(CCS(=O)[O-])C1CCNC1
InChIInChI=1S/C7H16N2O2S/c1-9(4-5-12(10)11)7-2-3-8-6-7/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyPKGQELKGXFGGAN-UHFFFAOYSA-M
XLogP-0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pyrrolidin-3-yl)amino]propanoic acid
CID 63301426
methane;(3R)-N-methyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 157275327
N-methyl-N-pyrrolidin-3-ylethanesulfinamide
CID 130993708
4-[methyl(pyrrolidin-3-yl)amino]butanenitrile
CID 63301779
1-[2-[methyl(pyrrolidin-3-yl)amino]ethyl]cyclopropan-1-ol
CID 84659730
N,N'-dimethyl-N,N'-di(piperidin-4-yl)ethane-1,2-diamine;tetrahydrochloride
CID 18770418
N-[2-(1-adamantyl)ethyl]-N-methylpyrrolidin-3-amine
CID 63301466
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-N-methylpyrrolidin-3-amine
CID 104565137
2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid
CID 84674319
N-[2-(3,4-difluorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 115119108
N'-(azepan-3-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 63727042
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate?
The IUPAC name of 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate (CID 84664322) is 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate.
What is the SMILES notation for 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate?
The canonical SMILES for 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate is CN(CCS(=O)[O-])C1CCNC1.
What is the InChIKey of 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate?
The InChIKey is PKGQELKGXFGGAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N2O2S/c1-9(4-5-12(10)11)7-2-3-8-6-7/h7-8H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate?
2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate has a molecular weight of 191.28 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyrrolidin-3-yl)amino]ethanesulfinate is sourced from PubChem (CID 84664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).