dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)

C8H6MoN4O4S4 — CID 87669576

IUPACdioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])Nc1ncco1.S=C([S-])Nc1ncco1
InChIInChI=1S/2C4H4N2OS2.Mo.2O/c2*8-4(9)6-3-5-1-2-7-3;;;/h2*1-2H,(H2,5,6,8,9);;;/q;;+2;;/p-2
InChIKeyNWEKYXUVPZQRIM-UHFFFAOYSA-L
MW446.37 g/mol
LogP1.60
Rot. Bonds2

About dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)

dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate) (PubChem CID 87669576) has the molecular formula C8H6MoN4O4S4 and a molecular weight of 446.37 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)
PubChem CID87669576
Molecular FormulaC8H6MoN4O4S4
Molecular Weight446.37 g/mol
Exact Mass447.83
IUPAC Namedioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])Nc1ncco1.S=C([S-])Nc1ncco1
InChIInChI=1S/2C4H4N2OS2.Mo.2O/c2*8-4(9)6-3-5-1-2-7-3;;;/h2*1-2H,(H2,5,6,8,9);;;/q;;+2;;/p-2
InChIKeyNWEKYXUVPZQRIM-UHFFFAOYSA-L
XLogP1.60
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate) (CID 87669576) is dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C([S-])Nc1ncco1.S=C([S-])Nc1ncco1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)?
The InChIKey is NWEKYXUVPZQRIM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H4N2OS2.Mo.2O/c2*8-4(9)6-3-5-1-2-7-3;;;/h2*1-2H,(H2,5,6,8,9);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate) has a molecular weight of 446.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-(1,3-oxazol-2-yl)carbamodithioate) is sourced from PubChem (CID 87669576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).