propan-2-yl 2-methyl-5-methylsulfanylbenzoate

C12H16O2S — CID 112724210

IUPACpropan-2-yl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OC(C)C)c1
InChIInChI=1S/C12H16O2S/c1-8(2)14-12(13)11-7-10(15-4)6-5-9(11)3/h5-8H,1-4H3
InChIKeyWOZCNLAKHSXKPS-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.28
Rot. Bonds3

About propan-2-yl 2-methyl-5-methylsulfanylbenzoate

propan-2-yl 2-methyl-5-methylsulfanylbenzoate (PubChem CID 112724210) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-methylsulfanylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-methylsulfanylbenzoate
PubChem CID112724210
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namepropan-2-yl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OC(C)C)c1
InChIInChI=1S/C12H16O2S/c1-8(2)14-12(13)11-7-10(15-4)6-5-9(11)3/h5-8H,1-4H3
InChIKeyWOZCNLAKHSXKPS-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-methylsulfanylbenzoate?
The IUPAC name of propan-2-yl 2-methyl-5-methylsulfanylbenzoate (CID 112724210) is propan-2-yl 2-methyl-5-methylsulfanylbenzoate.
What is the SMILES notation for propan-2-yl 2-methyl-5-methylsulfanylbenzoate?
The canonical SMILES for propan-2-yl 2-methyl-5-methylsulfanylbenzoate is CSc1ccc(C)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-methyl-5-methylsulfanylbenzoate?
The InChIKey is WOZCNLAKHSXKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(2)14-12(13)11-7-10(15-4)6-5-9(11)3/h5-8H,1-4H3.
What are the key properties of propan-2-yl 2-methyl-5-methylsulfanylbenzoate?
propan-2-yl 2-methyl-5-methylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-methylsulfanylbenzoate is sourced from PubChem (CID 112724210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).