2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate

C14H28NO2S- — CID 18965279

IUPAC2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate
SMILESCCCC(CS(=O)[O-])C(C)N1CCC(C)C(C)C1
InChIInChI=1S/C14H29NO2S/c1-5-6-14(10-18(16)17)13(4)15-8-7-11(2)12(3)9-15/h11-14H,5-10H2,1-4H3,(H,16,17)/p-1
InChIKeyGAPFMURMZUTVJP-UHFFFAOYSA-M
MW274.45 g/mol
LogP2.65
Rot. Bonds6

About 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate

2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate (PubChem CID 18965279) has the molecular formula C14H28NO2S- and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate.

Molecular Properties

Compound Name2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate
PubChem CID18965279
Molecular FormulaC14H28NO2S-
Molecular Weight274.45 g/mol
Exact Mass274.18
IUPAC Name2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate
SMILESCCCC(CS(=O)[O-])C(C)N1CCC(C)C(C)C1
InChIInChI=1S/C14H29NO2S/c1-5-6-14(10-18(16)17)13(4)15-8-7-11(2)12(3)9-15/h11-14H,5-10H2,1-4H3,(H,16,17)/p-1
InChIKeyGAPFMURMZUTVJP-UHFFFAOYSA-M
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate?
The IUPAC name of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate (CID 18965279) is 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate.
What is the SMILES notation for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate?
The canonical SMILES for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate is CCCC(CS(=O)[O-])C(C)N1CCC(C)C(C)C1.
What is the InChIKey of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate?
The InChIKey is GAPFMURMZUTVJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29NO2S/c1-5-6-14(10-18(16)17)13(4)15-8-7-11(2)12(3)9-15/h11-14H,5-10H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate?
2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate has a molecular weight of 274.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-sulfinate is sourced from PubChem (CID 18965279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).