(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one

C12H14O2S — CID 89331086

IUPAC(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one
SMILESC=C=C/C=C\C(C(=O)C=C)=C(/C)S(C)=O
InChIInChI=1S/C12H14O2S/c1-5-7-8-9-11(12(13)6-2)10(3)15(4)14/h6-9H,1-2H2,3-4H3/b9-8-,11-10-
InChIKeyYVYDYJYGFFMMEN-XESWYYRISA-N
MW222.31 g/mol
LogP2.29
Rot. Bonds5

About (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one

(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one (PubChem CID 89331086) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one.

Molecular Properties

Compound Name(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one
PubChem CID89331086
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one
SMILESC=C=C/C=C\C(C(=O)C=C)=C(/C)S(C)=O
InChIInChI=1S/C12H14O2S/c1-5-7-8-9-11(12(13)6-2)10(3)15(4)14/h6-9H,1-2H2,3-4H3/b9-8-,11-10-
InChIKeyYVYDYJYGFFMMEN-XESWYYRISA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one?
The IUPAC name of (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one (CID 89331086) is (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one.
What is the SMILES notation for (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one?
The canonical SMILES for (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one is C=C=C/C=C\C(C(=O)C=C)=C(/C)S(C)=O.
What is the InChIKey of (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one?
The InChIKey is YVYDYJYGFFMMEN-XESWYYRISA-N. The full InChI is InChI=1S/C12H14O2S/c1-5-7-8-9-11(12(13)6-2)10(3)15(4)14/h6-9H,1-2H2,3-4H3/b9-8-,11-10-.
What are the key properties of (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one?
(4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-4-(1-methylsulfinylethylidene)nona-1,5,7,8-tetraen-3-one is sourced from PubChem (CID 89331086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).