S-phenacyl 2,2-dimethylpropanethioate

C13H16O2S — CID 161413927

IUPACS-phenacyl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyVVVGJFXZKQTITB-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.18
Rot. Bonds3

About S-phenacyl 2,2-dimethylpropanethioate

S-phenacyl 2,2-dimethylpropanethioate (PubChem CID 161413927) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-phenacyl 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-phenacyl 2,2-dimethylpropanethioate
PubChem CID161413927
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-phenacyl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyVVVGJFXZKQTITB-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15311920
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4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
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4,4-dihydroxy-1-phenylpentan-1-one
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phenacyl N,N-diphenylcarbamodithioate
CID 86113717
1-phenyl(111C)propan-1-one
CID 11159350
N-(2-amino-2-methylpropyl)-2-phenacylsulfanylacetamide
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3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
CID 134846948
CID 134846948

Frequently Asked Questions

What is the IUPAC name of S-phenacyl 2,2-dimethylpropanethioate?
The IUPAC name of S-phenacyl 2,2-dimethylpropanethioate (CID 161413927) is S-phenacyl 2,2-dimethylpropanethioate.
What is the SMILES notation for S-phenacyl 2,2-dimethylpropanethioate?
The canonical SMILES for S-phenacyl 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCC(=O)c1ccccc1.
What is the InChIKey of S-phenacyl 2,2-dimethylpropanethioate?
The InChIKey is VVVGJFXZKQTITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of S-phenacyl 2,2-dimethylpropanethioate?
S-phenacyl 2,2-dimethylpropanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenacyl 2,2-dimethylpropanethioate is sourced from PubChem (CID 161413927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).