propan-2-yl 2-benzoylsulfanylpropanoate

C13H16O3S — CID 71435819

IUPACpropan-2-yl 2-benzoylsulfanylpropanoate
SMILESCC(C)OC(=O)C(C)SC(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-9(2)16-12(14)10(3)17-13(15)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyNQAAONKADAFGQF-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.90
Rot. Bonds4

About propan-2-yl 2-benzoylsulfanylpropanoate

propan-2-yl 2-benzoylsulfanylpropanoate (PubChem CID 71435819) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is propan-2-yl 2-benzoylsulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-benzoylsulfanylpropanoate
PubChem CID71435819
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namepropan-2-yl 2-benzoylsulfanylpropanoate
SMILESCC(C)OC(=O)C(C)SC(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-9(2)16-12(14)10(3)17-13(15)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyNQAAONKADAFGQF-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
S-amino benzenecarbothioate
CID 569822
propan-2-yl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102028913
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
S-[1-(4-methylphenyl)ethyl] benzenecarbothioate
CID 15908737
methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate
CID 139724579
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
CID 177399488
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzoylsulfanylpropanoate?
The IUPAC name of propan-2-yl 2-benzoylsulfanylpropanoate (CID 71435819) is propan-2-yl 2-benzoylsulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-benzoylsulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-benzoylsulfanylpropanoate is CC(C)OC(=O)C(C)SC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-benzoylsulfanylpropanoate?
The InChIKey is NQAAONKADAFGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(2)16-12(14)10(3)17-13(15)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of propan-2-yl 2-benzoylsulfanylpropanoate?
propan-2-yl 2-benzoylsulfanylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzoylsulfanylpropanoate is sourced from PubChem (CID 71435819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).