S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene

C20H24O2S — CID 144561438

IUPACS-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
SMILESCC(C)C(C)C(=O)Sc1ccc(C=O)cc1.Cc1ccccc1
InChIInChI=1S/C13H16O2S.C7H8/c1-9(2)10(3)13(15)16-12-6-4-11(8-14)5-7-12;1-7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3
InChIKeyRIPRIGKHPYURSF-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.40
Rot. Bonds4

About S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene

S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene (PubChem CID 144561438) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene.

Molecular Properties

Compound NameS-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
PubChem CID144561438
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC NameS-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
SMILESCC(C)C(C)C(=O)Sc1ccc(C=O)cc1.Cc1ccccc1
InChIInChI=1S/C13H16O2S.C7H8/c1-9(2)10(3)13(15)16-12-6-4-11(8-14)5-7-12;1-7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3
InChIKeyRIPRIGKHPYURSF-UHFFFAOYSA-N
XLogP5.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene?
The IUPAC name of S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene (CID 144561438) is S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene.
What is the SMILES notation for S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene?
The canonical SMILES for S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene is CC(C)C(C)C(=O)Sc1ccc(C=O)cc1.Cc1ccccc1.
What is the InChIKey of S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene?
The InChIKey is RIPRIGKHPYURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S.C7H8/c1-9(2)10(3)13(15)16-12-6-4-11(8-14)5-7-12;1-7-5-3-2-4-6-7/h4-10H,1-3H3;2-6H,1H3.
What are the key properties of S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene?
S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene has a molecular weight of 328.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene is sourced from PubChem (CID 144561438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).