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

C13H17BrNO2S+ — CID 168757977

IUPAC[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
SMILESO=C(CS)OC1(c2ccc(Br)cc2)CC[NH2+]CC1
InChIInChI=1S/C13H16BrNO2S/c14-11-3-1-10(2-4-11)13(17-12(16)9-18)5-7-15-8-6-13/h1-4,15,18H,5-9H2/p+1
InChIKeyRBXFOJILWYTKID-UHFFFAOYSA-O
MW331.26 g/mol
LogP1.47
Rot. Bonds3

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

[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate (PubChem CID 168757977) has the molecular formula C13H17BrNO2S+ and a molecular weight of 331.26 g/mol. Its IUPAC name is [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate.

Molecular Properties

Compound Name[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
PubChem CID168757977
Molecular FormulaC13H17BrNO2S+
Molecular Weight331.26 g/mol
Exact Mass330.02
IUPAC Name[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
SMILESO=C(CS)OC1(c2ccc(Br)cc2)CC[NH2+]CC1
InChIInChI=1S/C13H16BrNO2S/c14-11-3-1-10(2-4-11)13(17-12(16)9-18)5-7-15-8-6-13/h1-4,15,18H,5-9H2/p+1
InChIKeyRBXFOJILWYTKID-UHFFFAOYSA-O
XLogP1.47
TPSA42.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 51.47
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 [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate?
The IUPAC name of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate (CID 168757977) is [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate.
What is the SMILES notation for [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate?
The canonical SMILES for [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate is O=C(CS)OC1(c2ccc(Br)cc2)CC[NH2+]CC1.
What is the InChIKey of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate?
The InChIKey is RBXFOJILWYTKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrNO2S/c14-11-3-1-10(2-4-11)13(17-12(16)9-18)5-7-15-8-6-13/h1-4,15,18H,5-9H2/p+1.
What are the key properties of [4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate?
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate has a molecular weight of 331.26 g/mol, XLogP of 1.47, 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-sulfanylacetate is sourced from PubChem (CID 168757977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).