zinc;carbamodithioic acid;bis(octane)

C17H37NS2Zn — CID 159990325

IUPACzinc;carbamodithioic acid;bis(octane)
SMILESNC(=S)S.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2]
InChIInChI=1S/2C8H17.CH3NS2.Zn/c2*1-3-5-7-8-6-4-2;2-1(3)4;/h2*1,3-8H2,2H3;(H3,2,3,4);/q2*-1;;+2
InChIKeyOGWFVAJNTORBNT-UHFFFAOYSA-N
MW385.01 g/mol
LogP6.52
Rot. Bonds10

About zinc;carbamodithioic acid;bis(octane)

zinc;carbamodithioic acid;bis(octane) (PubChem CID 159990325) has the molecular formula C17H37NS2Zn and a molecular weight of 385.01 g/mol. Its IUPAC name is zinc;carbamodithioic acid;bis(octane).

Molecular Properties

Compound Namezinc;carbamodithioic acid;bis(octane)
PubChem CID159990325
Molecular FormulaC17H37NS2Zn
Molecular Weight385.01 g/mol
Exact Mass383.17
IUPAC Namezinc;carbamodithioic acid;bis(octane)
SMILESNC(=S)S.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2]
InChIInChI=1S/2C8H17.CH3NS2.Zn/c2*1-3-5-7-8-6-4-2;2-1(3)4;/h2*1,3-8H2,2H3;(H3,2,3,4);/q2*-1;;+2
InChIKeyOGWFVAJNTORBNT-UHFFFAOYSA-N
XLogP6.52
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.01
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of zinc;carbamodithioic acid;bis(octane)?
The IUPAC name of zinc;carbamodithioic acid;bis(octane) (CID 159990325) is zinc;carbamodithioic acid;bis(octane).
What is the SMILES notation for zinc;carbamodithioic acid;bis(octane)?
The canonical SMILES for zinc;carbamodithioic acid;bis(octane) is NC(=S)S.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2].
What is the InChIKey of zinc;carbamodithioic acid;bis(octane)?
The InChIKey is OGWFVAJNTORBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.CH3NS2.Zn/c2*1-3-5-7-8-6-4-2;2-1(3)4;/h2*1,3-8H2,2H3;(H3,2,3,4);/q2*-1;;+2.
What are the key properties of zinc;carbamodithioic acid;bis(octane)?
zinc;carbamodithioic acid;bis(octane) has a molecular weight of 385.01 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;carbamodithioic acid;bis(octane) is sourced from PubChem (CID 159990325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).