dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate

C26H28N4O4S2Zn2 — CID 139199557

IUPACdizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/C[C@@H]1CCCO1.[O-]c1ccccc1/C=N/C[C@H]1CCCO1.[Zn+2].[Zn+2]
InChIInChI=1S/2C12H15NO2.2CNS.2Zn/c2*14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11;2*2-1-3;;/h2*1-2,4,6,8,11,14H,3,5,7,9H2;;;;/q;;2*-1;2*+2/p-2/b2*13-8+;;;;/t2*11-;;;;/m10..../s1
InChIKeyBLKXTWQELOGCOK-FUGATIDLSA-L
MW655.45 g/mol
LogP4.03
Rot. Bonds6

About dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate

dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate (PubChem CID 139199557) has the molecular formula C26H28N4O4S2Zn2 and a molecular weight of 655.45 g/mol. Its IUPAC name is dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate.

Molecular Properties

Compound Namedizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate
PubChem CID139199557
Molecular FormulaC26H28N4O4S2Zn2
Molecular Weight655.45 g/mol
Exact Mass652.01
IUPAC Namedizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/C[C@@H]1CCCO1.[O-]c1ccccc1/C=N/C[C@H]1CCCO1.[Zn+2].[Zn+2]
InChIInChI=1S/2C12H15NO2.2CNS.2Zn/c2*14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11;2*2-1-3;;/h2*1-2,4,6,8,11,14H,3,5,7,9H2;;;;/q;;2*-1;2*+2/p-2/b2*13-8+;;;;/t2*11-;;;;/m10..../s1
InChIKeyBLKXTWQELOGCOK-FUGATIDLSA-L
XLogP4.03
TPSA133.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-1-pyridin-3-ylmethanimine
CID 2311431
4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol
CID 691917
1-[[(2S)-oxolan-2-yl]methyliminomethyl]naphthalen-2-ol
CID 691470
3-[[(2R)-oxolan-2-yl]methyliminomethyl]-1H-indol-2-ol
CID 136783634
(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
CID 7029405
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
2-(oxolan-2-ylmethoxy)-5-phenylbenzaldehyde
CID 54795080
5-chloro-3-(oxolan-2-ylmethyliminomethyl)-1H-indol-2-ol
CID 136996162
3-[2-(oxolan-2-yl)ethyl]-4-phenyl-1,2,4-triazole
CID 115393361
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 938580
1-(3,4-dimethylphenyl)-6-hydroxy-5-(oxolan-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 3755710

Frequently Asked Questions

What is the IUPAC name of dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate?
The IUPAC name of dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate (CID 139199557) is dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate.
What is the SMILES notation for dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate?
The canonical SMILES for dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate is [N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/C[C@@H]1CCCO1.[O-]c1ccccc1/C=N/C[C@H]1CCCO1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate?
The InChIKey is BLKXTWQELOGCOK-FUGATIDLSA-L. The full InChI is InChI=1S/2C12H15NO2.2CNS.2Zn/c2*14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11;2*2-1-3;;/h2*1-2,4,6,8,11,14H,3,5,7,9H2;;;;/q;;2*-1;2*+2/p-2/b2*13-8+;;;;/t2*11-;;;;/m10..../s1.
What are the key properties of dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate?
dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate has a molecular weight of 655.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate is sourced from PubChem (CID 139199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).