(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate

C10H20NO2S+ — CID 168758022

IUPAC(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
SMILESC[NH+]1CCC(C)(OC(=O)CCS)CC1
InChIInChI=1S/C10H19NO2S/c1-10(13-9(12)3-8-14)4-6-11(2)7-5-10/h14H,3-8H2,1-2H3/p+1
InChIKeyPHBCUNHHEIQDLZ-UHFFFAOYSA-O
MW218.34 g/mol
LogP-0.08
Rot. Bonds3

About (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate

(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate (PubChem CID 168758022) has the molecular formula C10H20NO2S+ and a molecular weight of 218.34 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
PubChem CID168758022
Molecular FormulaC10H20NO2S+
Molecular Weight218.34 g/mol
Exact Mass218.12
IUPAC Name(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
SMILESC[NH+]1CCC(C)(OC(=O)CCS)CC1
InChIInChI=1S/C10H19NO2S/c1-10(13-9(12)3-8-14)4-6-11(2)7-5-10/h14H,3-8H2,1-2H3/p+1
InChIKeyPHBCUNHHEIQDLZ-UHFFFAOYSA-O
XLogP-0.08
TPSA30.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate?
The IUPAC name of (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate (CID 168758022) is (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate.
What is the SMILES notation for (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate?
The canonical SMILES for (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate is C[NH+]1CCC(C)(OC(=O)CCS)CC1.
What is the InChIKey of (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate?
The InChIKey is PHBCUNHHEIQDLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2S/c1-10(13-9(12)3-8-14)4-6-11(2)7-5-10/h14H,3-8H2,1-2H3/p+1.
What are the key properties of (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate?
(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate has a molecular weight of 218.34 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate is sourced from PubChem (CID 168758022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).