S-[(3,4-dimethylphenyl)methyl] propanethioate

C12H16OS — CID 150712595

IUPACS-[(3,4-dimethylphenyl)methyl] propanethioate
SMILESCCC(=O)SCc1ccc(C)c(C)c1
InChIInChI=1S/C12H16OS/c1-4-12(13)14-8-11-6-5-9(2)10(3)7-11/h5-7H,4,8H2,1-3H3
InChIKeyJOFCEZYRWRJQTD-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.47
Rot. Bonds3

About S-[(3,4-dimethylphenyl)methyl] propanethioate

S-[(3,4-dimethylphenyl)methyl] propanethioate (PubChem CID 150712595) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is S-[(3,4-dimethylphenyl)methyl] propanethioate.

Molecular Properties

Compound NameS-[(3,4-dimethylphenyl)methyl] propanethioate
PubChem CID150712595
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC NameS-[(3,4-dimethylphenyl)methyl] propanethioate
SMILESCCC(=O)SCc1ccc(C)c(C)c1
InChIInChI=1S/C12H16OS/c1-4-12(13)14-8-11-6-5-9(2)10(3)7-11/h5-7H,4,8H2,1-3H3
InChIKeyJOFCEZYRWRJQTD-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3,4-dimethylphenyl)methyl] propanethioate?
The IUPAC name of S-[(3,4-dimethylphenyl)methyl] propanethioate (CID 150712595) is S-[(3,4-dimethylphenyl)methyl] propanethioate.
What is the SMILES notation for S-[(3,4-dimethylphenyl)methyl] propanethioate?
The canonical SMILES for S-[(3,4-dimethylphenyl)methyl] propanethioate is CCC(=O)SCc1ccc(C)c(C)c1.
What is the InChIKey of S-[(3,4-dimethylphenyl)methyl] propanethioate?
The InChIKey is JOFCEZYRWRJQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-4-12(13)14-8-11-6-5-9(2)10(3)7-11/h5-7H,4,8H2,1-3H3.
What are the key properties of S-[(3,4-dimethylphenyl)methyl] propanethioate?
S-[(3,4-dimethylphenyl)methyl] propanethioate has a molecular weight of 208.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3,4-dimethylphenyl)methyl] propanethioate is sourced from PubChem (CID 150712595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).