2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid

C8H17NO2S — CID 57020301

IUPAC2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid
SMILESCC(CN1CCCC1)CS(=O)O
InChIInChI=1S/C8H17NO2S/c1-8(7-12(10)11)6-9-4-2-3-5-9/h8H,2-7H2,1H3,(H,10,11)
InChIKeyQRHYYDQTKOBYDQ-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.94
Rot. Bonds4

About 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid

2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid (PubChem CID 57020301) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid.

Molecular Properties

Compound Name2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid
PubChem CID57020301
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid
SMILESCC(CN1CCCC1)CS(=O)O
InChIInChI=1S/C8H17NO2S/c1-8(7-12(10)11)6-9-4-2-3-5-9/h8H,2-7H2,1H3,(H,10,11)
InChIKeyQRHYYDQTKOBYDQ-UHFFFAOYSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
1-(3-bromo-2-methylpropyl)piperidine;hydrobromide
CID 139026359
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62060304
1-(2-methylpropyl)piperidine;1-(2-methylpropyl)pyrrolidine
CID 159983719
azane;1-(2-methylpropyl)pyrrolidine
CID 122583370
(2R)-1-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]propan-2-ol
CID 106932098
N-(2-methyl-3-pyrrolidin-1-ylpropyl)formamide
CID 64992591
4-methyl-5-piperidin-1-ylpentanal
CID 142529558

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid?
The IUPAC name of 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid (CID 57020301) is 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid.
What is the SMILES notation for 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid?
The canonical SMILES for 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid is CC(CN1CCCC1)CS(=O)O.
What is the InChIKey of 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid?
The InChIKey is QRHYYDQTKOBYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(7-12(10)11)6-9-4-2-3-5-9/h8H,2-7H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid?
2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid has a molecular weight of 191.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrrolidin-1-ylpropane-1-sulfinic acid is sourced from PubChem (CID 57020301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).