propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate

C13H15NO2S — CID 54076906

IUPACpropan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate
SMILESCSc1ccc(C#N)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C13H15NO2S/c1-8(2)16-13(15)12-9(3)10(7-14)5-6-11(12)17-4/h5-6,8H,1-4H3
InChIKeyMKIQSPQNINNGSW-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.15
Rot. Bonds3

About propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate

propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate (PubChem CID 54076906) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate
PubChem CID54076906
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namepropan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate
SMILESCSc1ccc(C#N)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C13H15NO2S/c1-8(2)16-13(15)12-9(3)10(7-14)5-6-11(12)17-4/h5-6,8H,1-4H3
InChIKeyMKIQSPQNINNGSW-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate?
The IUPAC name of propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate (CID 54076906) is propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate.
What is the SMILES notation for propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate?
The canonical SMILES for propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate is CSc1ccc(C#N)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate?
The InChIKey is MKIQSPQNINNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)16-13(15)12-9(3)10(7-14)5-6-11(12)17-4/h5-6,8H,1-4H3.
What are the key properties of propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate?
propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate has a molecular weight of 249.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate is sourced from PubChem (CID 54076906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).