1-(3-methylpiperidin-1-yl)propane-2-sulfinate

C9H18NO2S- — CID 174657450

IUPAC1-(3-methylpiperidin-1-yl)propane-2-sulfinate
SMILESCC1CCCN(CC(C)S(=O)[O-])C1
InChIInChI=1S/C9H19NO2S/c1-8-4-3-5-10(6-8)7-9(2)13(11)12/h8-9H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyNQXLPTIHHYKICE-UHFFFAOYSA-M
MW204.31 g/mol
LogP0.99
Rot. Bonds3

About 1-(3-methylpiperidin-1-yl)propane-2-sulfinate

1-(3-methylpiperidin-1-yl)propane-2-sulfinate (PubChem CID 174657450) has the molecular formula C9H18NO2S- and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)propane-2-sulfinate.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)propane-2-sulfinate
PubChem CID174657450
Molecular FormulaC9H18NO2S-
Molecular Weight204.31 g/mol
Exact Mass204.11
IUPAC Name1-(3-methylpiperidin-1-yl)propane-2-sulfinate
SMILESCC1CCCN(CC(C)S(=O)[O-])C1
InChIInChI=1S/C9H19NO2S/c1-8-4-3-5-10(6-8)7-9(2)13(11)12/h8-9H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyNQXLPTIHHYKICE-UHFFFAOYSA-M
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methylpiperidin-1-yl)propane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylpiperidin-1-yl)propan-2-ol
CID 60886125
1-(2,3-dimethylbutyl)-3-methylpiperidine
CID 174315397
1-[2-(azetidin-3-yl)propyl]-3-methylpiperidine
CID 116679193
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
N-[1-(3-methylpiperidin-1-yl)propan-2-yl]methanesulfonamide
CID 91662016
3-methyl-1-(2-methylsulfinylethyl)piperidine
CID 170021335
3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 60577941
3-methylpiperidine-1-sulfinate
CID 59679552
2-methyl-3-(methylamino)-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]propanamide;dihydrochloride
CID 119863256
2-amino-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide
CID 119863261
2-amino-3-(3-methylpiperidin-1-yl)propan-1-ol
CID 64797165
ethane;1-ethyl-3-methylpiperidine
CID 91361629

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)propane-2-sulfinate?
The IUPAC name of 1-(3-methylpiperidin-1-yl)propane-2-sulfinate (CID 174657450) is 1-(3-methylpiperidin-1-yl)propane-2-sulfinate.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)propane-2-sulfinate?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)propane-2-sulfinate is CC1CCCN(CC(C)S(=O)[O-])C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)propane-2-sulfinate?
The InChIKey is NQXLPTIHHYKICE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO2S/c1-8-4-3-5-10(6-8)7-9(2)13(11)12/h8-9H,3-7H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 1-(3-methylpiperidin-1-yl)propane-2-sulfinate?
1-(3-methylpiperidin-1-yl)propane-2-sulfinate has a molecular weight of 204.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)propane-2-sulfinate is sourced from PubChem (CID 174657450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).