[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate

C15H22NO2S+ — CID 168757987

IUPAC[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
SMILESCc1ccc(C2(OC(=O)CCS)CC[NH2+]CC2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)15(7-9-16-10-8-15)18-14(17)6-11-19/h2-5,16,19H,6-11H2,1H3/p+1
InChIKeyZJQLPADQAURRCG-UHFFFAOYSA-O
MW280.41 g/mol
LogP1.41
Rot. Bonds4

About [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate

[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate (PubChem CID 168757987) has the molecular formula C15H22NO2S+ and a molecular weight of 280.41 g/mol. Its IUPAC name is [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
PubChem CID168757987
Molecular FormulaC15H22NO2S+
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
SMILESCc1ccc(C2(OC(=O)CCS)CC[NH2+]CC2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)15(7-9-16-10-8-15)18-14(17)6-11-19/h2-5,16,19H,6-11H2,1H3/p+1
InChIKeyZJQLPADQAURRCG-UHFFFAOYSA-O
XLogP1.41
TPSA42.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.41
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

[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
CID 168757977
(3-methylpyrrolidin-1-ium-3-yl) 3-sulfanylpropanoate
CID 168758015
[4-(4-chlorophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757963
[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
CID 162509328
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate
CID 170444120
ethane;methyl 2-[1-(4-methylphenyl)cyclopropyl]acetate
CID 144672012
[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
CID 159711056
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
(1,4-dimethylpiperidin-1-ium-4-yl) 3-sulfanylpropanoate
CID 168758022

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate?
The IUPAC name of [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate (CID 168757987) is [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate.
What is the SMILES notation for [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate?
The canonical SMILES for [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate is Cc1ccc(C2(OC(=O)CCS)CC[NH2+]CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate?
The InChIKey is ZJQLPADQAURRCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)15(7-9-16-10-8-15)18-14(17)6-11-19/h2-5,16,19H,6-11H2,1H3/p+1.
What are the key properties of [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate?
[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate is sourced from PubChem (CID 168757987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).