nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol

C11H15NNiO2S3+2 — CID 18781712

IUPACnickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
SMILESO=S(=O)(c1ccc(S)c(S)c1)N1CCCCC1.[Ni+2]
InChIInChI=1S/C11H15NO2S3.Ni/c13-17(14,12-6-2-1-3-7-12)9-4-5-10(15)11(16)8-9;/h4-5,8,15-16H,1-3,6-7H2;/q;+2
InChIKeyXPKIBHKFJBVROM-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.44
Rot. Bonds2

About nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol

nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol (PubChem CID 18781712) has the molecular formula C11H15NNiO2S3+2 and a molecular weight of 348.14 g/mol. Its IUPAC name is nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol.

Molecular Properties

Compound Namenickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
PubChem CID18781712
Molecular FormulaC11H15NNiO2S3+2
Molecular Weight348.14 g/mol
Exact Mass346.96
IUPAC Namenickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
SMILESO=S(=O)(c1ccc(S)c(S)c1)N1CCCCC1.[Ni+2]
InChIInChI=1S/C11H15NO2S3.Ni/c13-17(14,12-6-2-1-3-7-12)9-4-5-10(15)11(16)8-9;/h4-5,8,15-16H,1-3,6-7H2;/q;+2
InChIKeyXPKIBHKFJBVROM-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol?
The IUPAC name of nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol (CID 18781712) is nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol.
What is the SMILES notation for nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol?
The canonical SMILES for nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol is O=S(=O)(c1ccc(S)c(S)c1)N1CCCCC1.[Ni+2].
What is the InChIKey of nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol?
The InChIKey is XPKIBHKFJBVROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S3.Ni/c13-17(14,12-6-2-1-3-7-12)9-4-5-10(15)11(16)8-9;/h4-5,8,15-16H,1-3,6-7H2;/q;+2.
What are the key properties of nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol?
nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol has a molecular weight of 348.14 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol is sourced from PubChem (CID 18781712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).