5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one

C10H10O3S2 — CID 54452975

IUPAC5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one
SMILESC=CC(=O)C(=S)COCC(=S)C(=O)C=C
InChIInChI=1S/C10H10O3S2/c1-3-7(11)9(14)5-13-6-10(15)8(12)4-2/h3-4H,1-2,5-6H2
InChIKeyWWFMTJHBURSRMM-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.25
Rot. Bonds8

About 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one

5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one (PubChem CID 54452975) has the molecular formula C10H10O3S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one.

Molecular Properties

Compound Name5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one
PubChem CID54452975
Molecular FormulaC10H10O3S2
Molecular Weight242.32 g/mol
Exact Mass242.01
IUPAC Name5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one
SMILESC=CC(=O)C(=S)COCC(=S)C(=O)C=C
InChIInChI=1S/C10H10O3S2/c1-3-7(11)9(14)5-13-6-10(15)8(12)4-2/h3-4H,1-2,5-6H2
InChIKeyWWFMTJHBURSRMM-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one?
The IUPAC name of 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one (CID 54452975) is 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one.
What is the SMILES notation for 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one?
The canonical SMILES for 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one is C=CC(=O)C(=S)COCC(=S)C(=O)C=C.
What is the InChIKey of 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one?
The InChIKey is WWFMTJHBURSRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S2/c1-3-7(11)9(14)5-13-6-10(15)8(12)4-2/h3-4H,1-2,5-6H2.
What are the key properties of 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one?
5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one has a molecular weight of 242.32 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-2-sulfanylidenepent-4-enoxy)-4-sulfanylidenepent-1-en-3-one is sourced from PubChem (CID 54452975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).