5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol

C14H16NOS2+ — CID 13029597

IUPAC5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
SMILESOc1sc(=[N+]2CCCCC2)sc1-c1ccccc1
InChIInChI=1S/C14H15NOS2/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2/p+1
InChIKeyZVTJFEWVTLCAST-UHFFFAOYSA-O
MW278.42 g/mol
LogP3.14
Rot. Bonds1

About 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol

5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol (PubChem CID 13029597) has the molecular formula C14H16NOS2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol.

Molecular Properties

Compound Name5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
PubChem CID13029597
Molecular FormulaC14H16NOS2+
Molecular Weight278.42 g/mol
Exact Mass278.07
IUPAC Name5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
SMILESOc1sc(=[N+]2CCCCC2)sc1-c1ccccc1
InChIInChI=1S/C14H15NOS2/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2/p+1
InChIKeyZVTJFEWVTLCAST-UHFFFAOYSA-O
XLogP3.14
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol?
The IUPAC name of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol (CID 13029597) is 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol.
What is the SMILES notation for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol?
The canonical SMILES for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol is Oc1sc(=[N+]2CCCCC2)sc1-c1ccccc1.
What is the InChIKey of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol?
The InChIKey is ZVTJFEWVTLCAST-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15NOS2/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2/p+1.
What are the key properties of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol?
5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol has a molecular weight of 278.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol is sourced from PubChem (CID 13029597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).