[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate

C14H19BrNO2S+ — CID 168757993

IUPAC[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1(c2ccc(Br)cc2)CC[NH2+]CC1
InChIInChI=1S/C14H18BrNO2S/c1-10(19)13(17)18-14(6-8-16-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,16,19H,6-9H2,1H3/p+1
InChIKeyAJCCMVXEGPGGFB-UHFFFAOYSA-O
MW345.28 g/mol
LogP1.86
Rot. Bonds3

About [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate

[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate (PubChem CID 168757993) has the molecular formula C14H19BrNO2S+ and a molecular weight of 345.28 g/mol. Its IUPAC name is [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
PubChem CID168757993
Molecular FormulaC14H19BrNO2S+
Molecular Weight345.28 g/mol
Exact Mass344.03
IUPAC Name[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1(c2ccc(Br)cc2)CC[NH2+]CC1
InChIInChI=1S/C14H18BrNO2S/c1-10(19)13(17)18-14(6-8-16-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,16,19H,6-9H2,1H3/p+1
InChIKeyAJCCMVXEGPGGFB-UHFFFAOYSA-O
XLogP1.86
TPSA42.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.86
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-chlorophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757963
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
CID 168757977
(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
CID 162508245
[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
CID 168757987
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
CID 146572236
(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
CID 162509342
propan-2-yl N-[1-(4-bromophenyl)cyclobutyl]carbamate
CID 118391631
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
CID 163889910
(2R)-2-amino-N-[[1-(4-bromophenyl)cyclopropyl]methyl]-N-methylpropanamide
CID 119333592

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate?
The IUPAC name of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate (CID 168757993) is [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate.
What is the SMILES notation for [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate?
The canonical SMILES for [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate is CC(S)C(=O)OC1(c2ccc(Br)cc2)CC[NH2+]CC1.
What is the InChIKey of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate?
The InChIKey is AJCCMVXEGPGGFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrNO2S/c1-10(19)13(17)18-14(6-8-16-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,16,19H,6-9H2,1H3/p+1.
What are the key properties of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate?
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate has a molecular weight of 345.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate is sourced from PubChem (CID 168757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).