methyl 2-methyl-3-propanethioylbenzoate

C12H14O2S — CID 152691569

IUPACmethyl 2-methyl-3-propanethioylbenzoate
SMILESCCC(=S)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C12H14O2S/c1-4-11(15)9-6-5-7-10(8(9)2)12(13)14-3/h5-7H,4H2,1-3H3
InChIKeyZPRAXLDFRFLYRR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-methyl-3-propanethioylbenzoate

methyl 2-methyl-3-propanethioylbenzoate (PubChem CID 152691569) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 2-methyl-3-propanethioylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-propanethioylbenzoate
PubChem CID152691569
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl 2-methyl-3-propanethioylbenzoate
SMILESCCC(=S)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C12H14O2S/c1-4-11(15)9-6-5-7-10(8(9)2)12(13)14-3/h5-7H,4H2,1-3H3
InChIKeyZPRAXLDFRFLYRR-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-propanethioylbenzoate?
The IUPAC name of methyl 2-methyl-3-propanethioylbenzoate (CID 152691569) is methyl 2-methyl-3-propanethioylbenzoate.
What is the SMILES notation for methyl 2-methyl-3-propanethioylbenzoate?
The canonical SMILES for methyl 2-methyl-3-propanethioylbenzoate is CCC(=S)c1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 2-methyl-3-propanethioylbenzoate?
The InChIKey is ZPRAXLDFRFLYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-11(15)9-6-5-7-10(8(9)2)12(13)14-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-propanethioylbenzoate?
methyl 2-methyl-3-propanethioylbenzoate has a molecular weight of 222.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-propanethioylbenzoate is sourced from PubChem (CID 152691569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).