S-phenyl 3,3-dimethyl-4-oxobutanethioate

C12H14O2S — CID 134959078

IUPACS-phenyl 3,3-dimethyl-4-oxobutanethioate
SMILESCC(C)(C=O)CC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYNRYAQIRAIKLGZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.92
Rot. Bonds4

About S-phenyl 3,3-dimethyl-4-oxobutanethioate

S-phenyl 3,3-dimethyl-4-oxobutanethioate (PubChem CID 134959078) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-phenyl 3,3-dimethyl-4-oxobutanethioate.

Molecular Properties

Compound NameS-phenyl 3,3-dimethyl-4-oxobutanethioate
PubChem CID134959078
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC NameS-phenyl 3,3-dimethyl-4-oxobutanethioate
SMILESCC(C)(C=O)CC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyYNRYAQIRAIKLGZ-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.92
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-phenyl 3,3-dimethyl-4-oxobutanethioate?
The IUPAC name of S-phenyl 3,3-dimethyl-4-oxobutanethioate (CID 134959078) is S-phenyl 3,3-dimethyl-4-oxobutanethioate.
What is the SMILES notation for S-phenyl 3,3-dimethyl-4-oxobutanethioate?
The canonical SMILES for S-phenyl 3,3-dimethyl-4-oxobutanethioate is CC(C)(C=O)CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 3,3-dimethyl-4-oxobutanethioate?
The InChIKey is YNRYAQIRAIKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(2,9-13)8-11(14)15-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of S-phenyl 3,3-dimethyl-4-oxobutanethioate?
S-phenyl 3,3-dimethyl-4-oxobutanethioate has a molecular weight of 222.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3,3-dimethyl-4-oxobutanethioate is sourced from PubChem (CID 134959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).