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

C19H22O2S — CID 71468875

IUPAC(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1
InChIKeyKHDAKOYCGCOQIF-COTHKEICSA-N
MW314.45 g/mol
LogP4.28
Rot. Bonds5

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

(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione (PubChem CID 71468875) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione
PubChem CID71468875
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1
InChIKeyKHDAKOYCGCOQIF-COTHKEICSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione (CID 71468875) is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O.
What is the InChIKey of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione?
The InChIKey is KHDAKOYCGCOQIF-COTHKEICSA-N. The full InChI is InChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione?
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione has a molecular weight of 314.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiolane-2,4-dione is sourced from PubChem (CID 71468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).