bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel

C22H24NiO2S4-4 — CID 58219100

IUPACbis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel
SMILESCOc1ccc(C)cc1/C([S-])=C(\C)[S-].COc1ccc(C)cc1/C([S-])=C(\C)[S-].[Ni]
InChIInChI=1S/2C11H14OS2.Ni/c2*1-7-4-5-10(12-3)9(6-7)11(14)8(2)13;/h2*4-6,13-14H,1-3H3;/p-4/b2*11-8-;
InChIKeyJNWFWIDSHIHNRV-FGAGSVKJSA-J
MW507.39 g/mol
LogP5.57
Rot. Bonds4

About bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel

bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel (PubChem CID 58219100) has the molecular formula C22H24NiO2S4-4 and a molecular weight of 507.39 g/mol. Its IUPAC name is bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel.

Molecular Properties

Compound Namebis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel
PubChem CID58219100
Molecular FormulaC22H24NiO2S4-4
Molecular Weight507.39 g/mol
Exact Mass506.00
IUPAC Namebis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel
SMILESCOc1ccc(C)cc1/C([S-])=C(\C)[S-].COc1ccc(C)cc1/C([S-])=C(\C)[S-].[Ni]
InChIInChI=1S/2C11H14OS2.Ni/c2*1-7-4-5-10(12-3)9(6-7)11(14)8(2)13;/h2*4-6,13-14H,1-3H3;/p-4/b2*11-8-;
InChIKeyJNWFWIDSHIHNRV-FGAGSVKJSA-J
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 74880473
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
2-methoxy-N,5-dimethylbenzohydrazide
CID 116845575
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel?
The IUPAC name of bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel (CID 58219100) is bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel.
What is the SMILES notation for bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel?
The canonical SMILES for bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel is COc1ccc(C)cc1/C([S-])=C(\C)[S-].COc1ccc(C)cc1/C([S-])=C(\C)[S-].[Ni].
What is the InChIKey of bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel?
The InChIKey is JNWFWIDSHIHNRV-FGAGSVKJSA-J. The full InChI is InChI=1S/2C11H14OS2.Ni/c2*1-7-4-5-10(12-3)9(6-7)11(14)8(2)13;/h2*4-6,13-14H,1-3H3;/p-4/b2*11-8-;.
What are the key properties of bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel?
bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel has a molecular weight of 507.39 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel is sourced from PubChem (CID 58219100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).