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

C20H23FO2S — CID 71468876

IUPAC(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
InChIKeyJOPYNZZWZRBJJU-SUUVYPJQSA-N
MW346.47 g/mol
LogP4.89
Rot. Bonds7

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

(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione (PubChem CID 71468876) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
PubChem CID71468876
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Name(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
InChIKeyJOPYNZZWZRBJJU-SUUVYPJQSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The IUPAC name of (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione (CID 71468876) is (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione.
What is the SMILES notation for (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The canonical SMILES for (5R)-3-[4-(4-fluorophenyl)butyl]-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(CCCCc2ccc(F)cc2)C1=O.
What is the InChIKey of (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
The InChIKey is JOPYNZZWZRBJJU-SUUVYPJQSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1.
What are the key properties of (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione?
(5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione has a molecular weight of 346.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(4-fluorophenyl)butyl]-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiolane-2,4-dione is sourced from PubChem (CID 71468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).