5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one

C9H12OS2 — CID 142430119

IUPAC5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one
SMILESC=C/C=C(\SC)C1CC(=O)CS1
InChIInChI=1S/C9H12OS2/c1-3-4-8(11-2)9-5-7(10)6-12-9/h3-4,9H,1,5-6H2,2H3/b8-4-
InChIKeyMMLXJSHOKDWDLE-YWEYNIOJSA-N
MW200.33 g/mol
LogP2.49
Rot. Bonds3

About 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one

5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one (PubChem CID 142430119) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one.

Molecular Properties

Compound Name5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one
PubChem CID142430119
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one
SMILESC=C/C=C(\SC)C1CC(=O)CS1
InChIInChI=1S/C9H12OS2/c1-3-4-8(11-2)9-5-7(10)6-12-9/h3-4,9H,1,5-6H2,2H3/b8-4-
InChIKeyMMLXJSHOKDWDLE-YWEYNIOJSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one?
The IUPAC name of 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one (CID 142430119) is 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one.
What is the SMILES notation for 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one?
The canonical SMILES for 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one is C=C/C=C(\SC)C1CC(=O)CS1.
What is the InChIKey of 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one?
The InChIKey is MMLXJSHOKDWDLE-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H12OS2/c1-3-4-8(11-2)9-5-7(10)6-12-9/h3-4,9H,1,5-6H2,2H3/b8-4-.
What are the key properties of 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one?
5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one has a molecular weight of 200.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiolan-3-one is sourced from PubChem (CID 142430119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).