propan-2-yl 2-methyl-3-phenylsulfanylpropanoate

C13H18O2S — CID 22706717

IUPACpropan-2-yl 2-methyl-3-phenylsulfanylpropanoate
SMILESCC(C)OC(=O)C(C)CSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)15-13(14)11(3)9-16-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyJHLSGICBZCCQLZ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.37
Rot. Bonds5

About propan-2-yl 2-methyl-3-phenylsulfanylpropanoate

propan-2-yl 2-methyl-3-phenylsulfanylpropanoate (PubChem CID 22706717) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is propan-2-yl 2-methyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-3-phenylsulfanylpropanoate
PubChem CID22706717
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namepropan-2-yl 2-methyl-3-phenylsulfanylpropanoate
SMILESCC(C)OC(=O)C(C)CSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(2)15-13(14)11(3)9-16-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyJHLSGICBZCCQLZ-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.37
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-3-phenylsulfanylpropanoate?
The IUPAC name of propan-2-yl 2-methyl-3-phenylsulfanylpropanoate (CID 22706717) is propan-2-yl 2-methyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-methyl-3-phenylsulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-methyl-3-phenylsulfanylpropanoate is CC(C)OC(=O)C(C)CSc1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-3-phenylsulfanylpropanoate?
The InChIKey is JHLSGICBZCCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)15-13(14)11(3)9-16-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-3-phenylsulfanylpropanoate?
propan-2-yl 2-methyl-3-phenylsulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.37, 5 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-3-phenylsulfanylpropanoate is sourced from PubChem (CID 22706717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).