nickel(2+);phenylmethanethiolate

C14H14NiS2 — CID 6098233

IUPACnickel(2+);phenylmethanethiolate
SMILES[Ni+2].[S-]Cc1ccccc1.[S-]Cc1ccccc1
InChIInChI=1S/2C7H8S.Ni/c2*8-6-7-4-2-1-3-5-7;/h2*1-5,8H,6H2;/q;;+2/p-2
InChIKeyYNWGAWXSBJCMAC-UHFFFAOYSA-L
MW305.09 g/mol
LogP3.46
Rot. Bonds2

About nickel(2+);phenylmethanethiolate

nickel(2+);phenylmethanethiolate (PubChem CID 6098233) has the molecular formula C14H14NiS2 and a molecular weight of 305.09 g/mol. Its IUPAC name is nickel(2+);phenylmethanethiolate.

Molecular Properties

Compound Namenickel(2+);phenylmethanethiolate
PubChem CID6098233
Molecular FormulaC14H14NiS2
Molecular Weight305.09 g/mol
Exact Mass303.99
IUPAC Namenickel(2+);phenylmethanethiolate
SMILES[Ni+2].[S-]Cc1ccccc1.[S-]Cc1ccccc1
InChIInChI=1S/2C7H8S.Ni/c2*8-6-7-4-2-1-3-5-7;/h2*1-5,8H,6H2;/q;;+2/p-2
InChIKeyYNWGAWXSBJCMAC-UHFFFAOYSA-L
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 6327851
CID 6327851
(4-phenylphenyl)methanethiolate
CID 101163476
benzene;2-phenylethylbenzene
CID 18982764
phenyl(113C)methylbenzene
CID 11194569
bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate
CID 23455101
sodium;phenylmethanol;hydroxide
CID 67303637
azanium;phenylmethanol;hydroxide
CID 70634097
hafnium;2-phenylethylbenzene
CID 173109801
oxygen(2-);phenylmethanamine;vanadium;hydroxide
CID 11715324
potassium;benzylbenzene;hydride
CID 173011788
phenylmethanamine
CID 19864074
[phenyl(tritio)methyl]benzene
CID 102189044

Frequently Asked Questions

What is the IUPAC name of nickel(2+);phenylmethanethiolate?
The IUPAC name of nickel(2+);phenylmethanethiolate (CID 6098233) is nickel(2+);phenylmethanethiolate.
What is the SMILES notation for nickel(2+);phenylmethanethiolate?
The canonical SMILES for nickel(2+);phenylmethanethiolate is [Ni+2].[S-]Cc1ccccc1.[S-]Cc1ccccc1.
What is the InChIKey of nickel(2+);phenylmethanethiolate?
The InChIKey is YNWGAWXSBJCMAC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8S.Ni/c2*8-6-7-4-2-1-3-5-7;/h2*1-5,8H,6H2;/q;;+2/p-2.
What are the key properties of nickel(2+);phenylmethanethiolate?
nickel(2+);phenylmethanethiolate has a molecular weight of 305.09 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);phenylmethanethiolate is sourced from PubChem (CID 6098233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).