nickel;octylsulfanylbenzene

C28H44Ni2S2 — CID 157277722

IUPACnickel;octylsulfanylbenzene
SMILESCCCCCCCCSc1ccccc1.CCCCCCCCSc1ccccc1.[Ni].[Ni]
InChIInChI=1S/2C14H22S.2Ni/c2*1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;;/h2*7-9,11-12H,2-6,10,13H2,1H3;;
InChIKeyAZHKASZHHPUWAL-UHFFFAOYSA-N
MW562.18 g/mol
LogP10.27
Rot. Bonds16

About nickel;octylsulfanylbenzene

nickel;octylsulfanylbenzene (PubChem CID 157277722) has the molecular formula C28H44Ni2S2 and a molecular weight of 562.18 g/mol. Its IUPAC name is nickel;octylsulfanylbenzene.

Molecular Properties

Compound Namenickel;octylsulfanylbenzene
PubChem CID157277722
Molecular FormulaC28H44Ni2S2
Molecular Weight562.18 g/mol
Exact Mass560.16
IUPAC Namenickel;octylsulfanylbenzene
SMILESCCCCCCCCSc1ccccc1.CCCCCCCCSc1ccccc1.[Ni].[Ni]
InChIInChI=1S/2C14H22S.2Ni/c2*1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;;/h2*7-9,11-12H,2-6,10,13H2,1H3;;
InChIKeyAZHKASZHHPUWAL-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.18
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175796213
CID 175796213
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
2-pentoxyethylsulfanylbenzene
CID 79403621
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
4-octadecylsulfanylpyridine
CID 177449547
5-phenylsulfanylpentan-1-amine
CID 15227684
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-pentylsulfanylbenzenethiol
CID 69215525
bromozinc(1+);hexylsulfanylbenzene
CID 146001940
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514

Frequently Asked Questions

What is the IUPAC name of nickel;octylsulfanylbenzene?
The IUPAC name of nickel;octylsulfanylbenzene (CID 157277722) is nickel;octylsulfanylbenzene.
What is the SMILES notation for nickel;octylsulfanylbenzene?
The canonical SMILES for nickel;octylsulfanylbenzene is CCCCCCCCSc1ccccc1.CCCCCCCCSc1ccccc1.[Ni].[Ni].
What is the InChIKey of nickel;octylsulfanylbenzene?
The InChIKey is AZHKASZHHPUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22S.2Ni/c2*1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;;/h2*7-9,11-12H,2-6,10,13H2,1H3;;.
What are the key properties of nickel;octylsulfanylbenzene?
nickel;octylsulfanylbenzene has a molecular weight of 562.18 g/mol, XLogP of 10.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;octylsulfanylbenzene is sourced from PubChem (CID 157277722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).