(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate

C10H20NO2S+ — CID 168758117

IUPAC(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1(C)CC[NH+](C)CC1
InChIInChI=1S/C10H19NO2S/c1-8(14)9(12)13-10(2)4-6-11(3)7-5-10/h8,14H,4-7H2,1-3H3/p+1
InChIKeyIXTLERBDYKNWGW-UHFFFAOYSA-O
MW218.34 g/mol
LogP-0.08
Rot. Bonds2

About (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate

(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate (PubChem CID 168758117) 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) 2-sulfanylpropanoate.

Molecular Properties

Compound Name(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate
PubChem CID168758117
Molecular FormulaC10H20NO2S+
Molecular Weight218.34 g/mol
Exact Mass218.12
IUPAC Name(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1(C)CC[NH+](C)CC1
InChIInChI=1S/C10H19NO2S/c1-8(14)9(12)13-10(2)4-6-11(3)7-5-10/h8,14H,4-7H2,1-3H3/p+1
InChIKeyIXTLERBDYKNWGW-UHFFFAOYSA-O
XLogP-0.08
TPSA30.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
CID 168758022
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
bis(1-methylcyclopropyl) carbonate
CID 88996166
[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate
CID 162508618
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170
(3-ethynylpiperidin-3-yl) 2-sulfanylpropanoate
CID 168757866
ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate
CID 59756965
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate?
The IUPAC name of (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate (CID 168758117) is (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate.
What is the SMILES notation for (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate?
The canonical SMILES for (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate is CC(S)C(=O)OC1(C)CC[NH+](C)CC1.
What is the InChIKey of (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate?
The InChIKey is IXTLERBDYKNWGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2S/c1-8(14)9(12)13-10(2)4-6-11(3)7-5-10/h8,14H,4-7H2,1-3H3/p+1.
What are the key properties of (1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate?
(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate has a molecular weight of 218.34 g/mol, XLogP of -0.08, 2 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) 2-sulfanylpropanoate is sourced from PubChem (CID 168758117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).