bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid

C18H44MoN2O6S3 — CID 173334648

IUPACbis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
SMILESCCCCCCCC.CCCCCCCC.NC(=O)S.NC(=O)S.O=S(=O)(O)O.[Mo]
InChIInChI=1S/2C8H18.2CH3NOS.Mo.H2O4S/c2*1-3-5-7-8-6-4-2;2*2-1(3)4;;1-5(2,3)4/h2*3-8H2,1-2H3;2*(H3,2,3,4);;(H2,1,2,3,4)
InChIKeyVTTLCFLYTMAHBO-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.07
Rot. Bonds10

About bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid

bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid (PubChem CID 173334648) has the molecular formula C18H44MoN2O6S3 and a molecular weight of 576.70 g/mol. Its IUPAC name is bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid.

Molecular Properties

Compound Namebis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
PubChem CID173334648
Molecular FormulaC18H44MoN2O6S3
Molecular Weight576.70 g/mol
Exact Mass578.14
IUPAC Namebis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
SMILESCCCCCCCC.CCCCCCCC.NC(=O)S.NC(=O)S.O=S(=O)(O)O.[Mo]
InChIInChI=1S/2C8H18.2CH3NOS.Mo.H2O4S/c2*1-3-5-7-8-6-4-2;2*2-1(3)4;;1-5(2,3)4/h2*3-8H2,1-2H3;2*(H3,2,3,4);;(H2,1,2,3,4)
InChIKeyVTTLCFLYTMAHBO-UHFFFAOYSA-N
XLogP6.07
TPSA160.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid?
The IUPAC name of bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid (CID 173334648) is bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid.
What is the SMILES notation for bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid?
The canonical SMILES for bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid is CCCCCCCC.CCCCCCCC.NC(=O)S.NC(=O)S.O=S(=O)(O)O.[Mo].
What is the InChIKey of bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid?
The InChIKey is VTTLCFLYTMAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18.2CH3NOS.Mo.H2O4S/c2*1-3-5-7-8-6-4-2;2*2-1(3)4;;1-5(2,3)4/h2*3-8H2,1-2H3;2*(H3,2,3,4);;(H2,1,2,3,4).
What are the key properties of bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid?
bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid has a molecular weight of 576.70 g/mol, XLogP of 6.07, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid is sourced from PubChem (CID 173334648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).