3-methylidenethiopyran-4-one

C6H6OS — CID 11018875

IUPAC3-methylidenethiopyran-4-one
SMILESC=C1CSC=CC1=O
InChIInChI=1S/C6H6OS/c1-5-4-8-3-2-6(5)7/h2-3H,1,4H2
InChIKeyRJZZDJLXLXEUTN-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.37
Rot. Bonds

About 3-methylidenethiopyran-4-one

3-methylidenethiopyran-4-one (PubChem CID 11018875) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 3-methylidenethiopyran-4-one.

Molecular Properties

Compound Name3-methylidenethiopyran-4-one
PubChem CID11018875
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name3-methylidenethiopyran-4-one
SMILESC=C1CSC=CC1=O
InChIInChI=1S/C6H6OS/c1-5-4-8-3-2-6(5)7/h2-3H,1,4H2
InChIKeyRJZZDJLXLXEUTN-UHFFFAOYSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenethiopyran-4-one?
The IUPAC name of 3-methylidenethiopyran-4-one (CID 11018875) is 3-methylidenethiopyran-4-one.
What is the SMILES notation for 3-methylidenethiopyran-4-one?
The canonical SMILES for 3-methylidenethiopyran-4-one is C=C1CSC=CC1=O.
What is the InChIKey of 3-methylidenethiopyran-4-one?
The InChIKey is RJZZDJLXLXEUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5-4-8-3-2-6(5)7/h2-3H,1,4H2.
What are the key properties of 3-methylidenethiopyran-4-one?
3-methylidenethiopyran-4-one has a molecular weight of 126.18 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenethiopyran-4-one is sourced from PubChem (CID 11018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).