zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)

C26H36N2O4S4Zn — CID 87878446

IUPACzinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)
SMILESCCCc1cccc(SSNC(=O)[O-])c1CCC.CCCc1cccc(SSNC(=O)[O-])c1CCC.[Zn+2]
InChIInChI=1S/2C13H19NO2S2.Zn/c2*1-3-6-10-8-5-9-12(11(10)7-4-2)17-18-14-13(15)16;/h2*5,8-9,14H,3-4,6-7H2,1-2H3,(H,15,16);/q;;+2/p-2
InChIKeySZGMHXVIRLFOCR-UHFFFAOYSA-L
MW634.24 g/mol
LogP6.36
Rot. Bonds14

About zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)

zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate) (PubChem CID 87878446) has the molecular formula C26H36N2O4S4Zn and a molecular weight of 634.24 g/mol. Its IUPAC name is zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate).

Molecular Properties

Compound Namezinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)
PubChem CID87878446
Molecular FormulaC26H36N2O4S4Zn
Molecular Weight634.24 g/mol
Exact Mass632.08
IUPAC Namezinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)
SMILESCCCc1cccc(SSNC(=O)[O-])c1CCC.CCCc1cccc(SSNC(=O)[O-])c1CCC.[Zn+2]
InChIInChI=1S/2C13H19NO2S2.Zn/c2*1-3-6-10-8-5-9-12(11(10)7-4-2)17-18-14-13(15)16;/h2*5,8-9,14H,3-4,6-7H2,1-2H3,(H,15,16);/q;;+2/p-2
InChIKeySZGMHXVIRLFOCR-UHFFFAOYSA-L
XLogP6.36
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.24
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)?
The IUPAC name of zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate) (CID 87878446) is zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate).
What is the SMILES notation for zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)?
The canonical SMILES for zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate) is CCCc1cccc(SSNC(=O)[O-])c1CCC.CCCc1cccc(SSNC(=O)[O-])c1CCC.[Zn+2].
What is the InChIKey of zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)?
The InChIKey is SZGMHXVIRLFOCR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H19NO2S2.Zn/c2*1-3-6-10-8-5-9-12(11(10)7-4-2)17-18-14-13(15)16;/h2*5,8-9,14H,3-4,6-7H2,1-2H3,(H,15,16);/q;;+2/p-2.
What are the key properties of zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate)?
zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate) has a molecular weight of 634.24 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-[(2,3-dipropylphenyl)disulfanyl]carbamate) is sourced from PubChem (CID 87878446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).