(4-sulfanylidenepyran-2-ylidene)methanone

C6H4O2S — CID 57315701

IUPAC(4-sulfanylidenepyran-2-ylidene)methanone
SMILESO=C=C1CC(=S)C=CO1
InChIInChI=1S/C6H4O2S/c7-4-5-3-6(9)1-2-8-5/h1-2H,3H2
InChIKeyAVOUZBXJEYTCQY-UHFFFAOYSA-N
MW140.16 g/mol
LogP1.01
Rot. Bonds

About (4-sulfanylidenepyran-2-ylidene)methanone

(4-sulfanylidenepyran-2-ylidene)methanone (PubChem CID 57315701) has the molecular formula C6H4O2S and a molecular weight of 140.16 g/mol. Its IUPAC name is (4-sulfanylidenepyran-2-ylidene)methanone.

Molecular Properties

Compound Name(4-sulfanylidenepyran-2-ylidene)methanone
PubChem CID57315701
Molecular FormulaC6H4O2S
Molecular Weight140.16 g/mol
Exact Mass139.99
IUPAC Name(4-sulfanylidenepyran-2-ylidene)methanone
SMILESO=C=C1CC(=S)C=CO1
InChIInChI=1S/C6H4O2S/c7-4-5-3-6(9)1-2-8-5/h1-2H,3H2
InChIKeyAVOUZBXJEYTCQY-UHFFFAOYSA-N
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-sulfanylidenepyran-2-ylidene)methanone?
The IUPAC name of (4-sulfanylidenepyran-2-ylidene)methanone (CID 57315701) is (4-sulfanylidenepyran-2-ylidene)methanone.
What is the SMILES notation for (4-sulfanylidenepyran-2-ylidene)methanone?
The canonical SMILES for (4-sulfanylidenepyran-2-ylidene)methanone is O=C=C1CC(=S)C=CO1.
What is the InChIKey of (4-sulfanylidenepyran-2-ylidene)methanone?
The InChIKey is AVOUZBXJEYTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2S/c7-4-5-3-6(9)1-2-8-5/h1-2H,3H2.
What are the key properties of (4-sulfanylidenepyran-2-ylidene)methanone?
(4-sulfanylidenepyran-2-ylidene)methanone has a molecular weight of 140.16 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylidenepyran-2-ylidene)methanone is sourced from PubChem (CID 57315701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).