methylbenzene;molybdenum(4+);tricarbamodithioate

C10H13MoN3S6 — CID 158998046

IUPACmethylbenzene;molybdenum(4+);tricarbamodithioate
SMILESCc1[c-]cccc1.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4]
InChIInChI=1S/C7H7.3CH3NS2.Mo/c1-7-5-3-2-4-6-7;3*2-1(3)4;/h2-5H,1H3;3*(H3,2,3,4);/q-1;;;;+4/p-3
InChIKeyIWALLUYAVDNSQB-UHFFFAOYSA-K
MW463.58 g/mol
LogP1.12
Rot. Bonds

About methylbenzene;molybdenum(4+);tricarbamodithioate

methylbenzene;molybdenum(4+);tricarbamodithioate (PubChem CID 158998046) has the molecular formula C10H13MoN3S6 and a molecular weight of 463.58 g/mol. Its IUPAC name is methylbenzene;molybdenum(4+);tricarbamodithioate.

Molecular Properties

Compound Namemethylbenzene;molybdenum(4+);tricarbamodithioate
PubChem CID158998046
Molecular FormulaC10H13MoN3S6
Molecular Weight463.58 g/mol
Exact Mass464.85
IUPAC Namemethylbenzene;molybdenum(4+);tricarbamodithioate
SMILESCc1[c-]cccc1.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4]
InChIInChI=1S/C7H7.3CH3NS2.Mo/c1-7-5-3-2-4-6-7;3*2-1(3)4;/h2-5H,1H3;3*(H3,2,3,4);/q-1;;;;+4/p-3
InChIKeyIWALLUYAVDNSQB-UHFFFAOYSA-K
XLogP1.12
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylbenzene;molybdenum(4+);tricarbamodithioate?
The IUPAC name of methylbenzene;molybdenum(4+);tricarbamodithioate (CID 158998046) is methylbenzene;molybdenum(4+);tricarbamodithioate.
What is the SMILES notation for methylbenzene;molybdenum(4+);tricarbamodithioate?
The canonical SMILES for methylbenzene;molybdenum(4+);tricarbamodithioate is Cc1[c-]cccc1.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4].
What is the InChIKey of methylbenzene;molybdenum(4+);tricarbamodithioate?
The InChIKey is IWALLUYAVDNSQB-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H7.3CH3NS2.Mo/c1-7-5-3-2-4-6-7;3*2-1(3)4;/h2-5H,1H3;3*(H3,2,3,4);/q-1;;;;+4/p-3.
What are the key properties of methylbenzene;molybdenum(4+);tricarbamodithioate?
methylbenzene;molybdenum(4+);tricarbamodithioate has a molecular weight of 463.58 g/mol, XLogP of 1.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene;molybdenum(4+);tricarbamodithioate is sourced from PubChem (CID 158998046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).