(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione

C12H14O3S — CID 71469109

IUPAC(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
InChIKeyRBQBAGMCDPGSNM-TYZVKILISA-N
MW238.31 g/mol
LogP1.93
Rot. Bonds3

About (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione

(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione (PubChem CID 71469109) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
PubChem CID71469109
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
InChIKeyRBQBAGMCDPGSNM-TYZVKILISA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The IUPAC name of (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione (CID 71469109) is (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione.
What is the SMILES notation for (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The canonical SMILES for (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione is C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)C1=O.
What is the InChIKey of (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The InChIKey is RBQBAGMCDPGSNM-TYZVKILISA-N. The full InChI is InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1.
What are the key properties of (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
(5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione has a molecular weight of 238.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-acetyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione is sourced from PubChem (CID 71469109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).