nickel;octyl N,N-bis(sulfanyl)carbamate

C9H19NNiO2S2 — CID 88681051

IUPACnickel;octyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCCCCOC(=O)N(S)S.[Ni]
InChIInChI=1S/C9H19NO2S2.Ni/c1-2-3-4-5-6-7-8-12-9(11)10(13)14;/h13-14H,2-8H2,1H3;
InChIKeyHAODAMUCQJNARR-UHFFFAOYSA-N
MW296.08 g/mol
LogP3.47
Rot. Bonds7

About nickel;octyl N,N-bis(sulfanyl)carbamate

nickel;octyl N,N-bis(sulfanyl)carbamate (PubChem CID 88681051) has the molecular formula C9H19NNiO2S2 and a molecular weight of 296.08 g/mol. Its IUPAC name is nickel;octyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Namenickel;octyl N,N-bis(sulfanyl)carbamate
PubChem CID88681051
Molecular FormulaC9H19NNiO2S2
Molecular Weight296.08 g/mol
Exact Mass295.02
IUPAC Namenickel;octyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCCCCOC(=O)N(S)S.[Ni]
InChIInChI=1S/C9H19NO2S2.Ni/c1-2-3-4-5-6-7-8-12-9(11)10(13)14;/h13-14H,2-8H2,1H3;
InChIKeyHAODAMUCQJNARR-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
CID 174271508
heptyl N,N-dimethylcarbamate
CID 91542338
dotriacontyl N,N-dimethylcarbamate
CID 175802283
pentyl N,N-dimethylcarbamate
CID 18534522
hexyl N-hexylsulfanyl-N-sulfanylcarbamate
CID 56974774
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777

Frequently Asked Questions

What is the IUPAC name of nickel;octyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of nickel;octyl N,N-bis(sulfanyl)carbamate (CID 88681051) is nickel;octyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for nickel;octyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for nickel;octyl N,N-bis(sulfanyl)carbamate is CCCCCCCCOC(=O)N(S)S.[Ni].
What is the InChIKey of nickel;octyl N,N-bis(sulfanyl)carbamate?
The InChIKey is HAODAMUCQJNARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S2.Ni/c1-2-3-4-5-6-7-8-12-9(11)10(13)14;/h13-14H,2-8H2,1H3;.
What are the key properties of nickel;octyl N,N-bis(sulfanyl)carbamate?
nickel;octyl N,N-bis(sulfanyl)carbamate has a molecular weight of 296.08 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;octyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 88681051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).