benzene;bis(hexane);molybdenum(4+);carbamodithioate

C19H33MoNS2 — CID 159419886

IUPACbenzene;bis(hexane);molybdenum(4+);carbamodithioate
SMILESNC(=S)[S-].[CH2-]CCCCC.[CH2-]CCCCC.[Mo+4].[c-]1ccccc1
InChIInChI=1S/C6H5.2C6H13.CH3NS2.Mo/c1-2-4-6-5-3-1;2*1-3-5-6-4-2;2-1(3)4;/h1-5H;2*1,3-6H2,2H3;(H3,2,3,4);/q3*-1;;+4/p-1
InChIKeyUSLKSFSUODTFFO-UHFFFAOYSA-M
MW435.55 g/mol
LogP6.06
Rot. Bonds6

About benzene;bis(hexane);molybdenum(4+);carbamodithioate

benzene;bis(hexane);molybdenum(4+);carbamodithioate (PubChem CID 159419886) has the molecular formula C19H33MoNS2 and a molecular weight of 435.55 g/mol. Its IUPAC name is benzene;bis(hexane);molybdenum(4+);carbamodithioate.

Molecular Properties

Compound Namebenzene;bis(hexane);molybdenum(4+);carbamodithioate
PubChem CID159419886
Molecular FormulaC19H33MoNS2
Molecular Weight435.55 g/mol
Exact Mass437.11
IUPAC Namebenzene;bis(hexane);molybdenum(4+);carbamodithioate
SMILESNC(=S)[S-].[CH2-]CCCCC.[CH2-]CCCCC.[Mo+4].[c-]1ccccc1
InChIInChI=1S/C6H5.2C6H13.CH3NS2.Mo/c1-2-4-6-5-3-1;2*1-3-5-6-4-2;2-1(3)4;/h1-5H;2*1,3-6H2,2H3;(H3,2,3,4);/q3*-1;;+4/p-1
InChIKeyUSLKSFSUODTFFO-UHFFFAOYSA-M
XLogP6.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzene;bis(hexane);molybdenum(4+);carbamodithioate?
The IUPAC name of benzene;bis(hexane);molybdenum(4+);carbamodithioate (CID 159419886) is benzene;bis(hexane);molybdenum(4+);carbamodithioate.
What is the SMILES notation for benzene;bis(hexane);molybdenum(4+);carbamodithioate?
The canonical SMILES for benzene;bis(hexane);molybdenum(4+);carbamodithioate is NC(=S)[S-].[CH2-]CCCCC.[CH2-]CCCCC.[Mo+4].[c-]1ccccc1.
What is the InChIKey of benzene;bis(hexane);molybdenum(4+);carbamodithioate?
The InChIKey is USLKSFSUODTFFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5.2C6H13.CH3NS2.Mo/c1-2-4-6-5-3-1;2*1-3-5-6-4-2;2-1(3)4;/h1-5H;2*1,3-6H2,2H3;(H3,2,3,4);/q3*-1;;+4/p-1.
What are the key properties of benzene;bis(hexane);molybdenum(4+);carbamodithioate?
benzene;bis(hexane);molybdenum(4+);carbamodithioate has a molecular weight of 435.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(hexane);molybdenum(4+);carbamodithioate is sourced from PubChem (CID 159419886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).