benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)

C14H23MoO2PS2-3 — CID 159372162

IUPACbenzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
SMILES[CH2-]CCC.[CH2-]CCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1
InChIInChI=1S/C6H5.2C4H9.Mo.H3O2PS2/c1-2-4-6-5-3-1;2*1-3-4-2;;1-3(2,4)5/h1-5H;2*1,3-4H2,2H3;;(H3,1,2,4,5)/q3*-1;+3;/p-3
InChIKeyFFSRDWASJLPXSL-UHFFFAOYSA-K
MW414.38 g/mol
LogP3.20
Rot. Bonds2

About benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)

benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) (PubChem CID 159372162) has the molecular formula C14H23MoO2PS2-3 and a molecular weight of 414.38 g/mol. Its IUPAC name is benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+).

Molecular Properties

Compound Namebenzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
PubChem CID159372162
Molecular FormulaC14H23MoO2PS2-3
Molecular Weight414.38 g/mol
Exact Mass415.99
IUPAC Namebenzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
SMILES[CH2-]CCC.[CH2-]CCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1
InChIInChI=1S/C6H5.2C4H9.Mo.H3O2PS2/c1-2-4-6-5-3-1;2*1-3-4-2;;1-3(2,4)5/h1-5H;2*1,3-4H2,2H3;;(H3,1,2,4,5)/q3*-1;+3;/p-3
InChIKeyFFSRDWASJLPXSL-UHFFFAOYSA-K
XLogP3.20
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The IUPAC name of benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) (CID 159372162) is benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+).
What is the SMILES notation for benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The canonical SMILES for benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) is [CH2-]CCC.[CH2-]CCC.[Mo+3].[O-]P([O-])(=S)[S-].[c-]1ccccc1.
What is the InChIKey of benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
The InChIKey is FFSRDWASJLPXSL-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H5.2C4H9.Mo.H3O2PS2/c1-2-4-6-5-3-1;2*1-3-4-2;;1-3(2,4)5/h1-5H;2*1,3-4H2,2H3;;(H3,1,2,4,5)/q3*-1;+3;/p-3.
What are the key properties of benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)?
benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) has a molecular weight of 414.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+) is sourced from PubChem (CID 159372162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).