(1-methylsulfanyl-1-oxopropan-2-yl) propanoate

C7H12O3S — CID 20831779

IUPAC(1-methylsulfanyl-1-oxopropan-2-yl) propanoate
SMILESCCC(=O)OC(C)C(=O)SC
InChIInChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3
InChIKeyVCLWCQBHEOFVMO-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds3

About (1-methylsulfanyl-1-oxopropan-2-yl) propanoate

(1-methylsulfanyl-1-oxopropan-2-yl) propanoate (PubChem CID 20831779) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxopropan-2-yl) propanoate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxopropan-2-yl) propanoate
PubChem CID20831779
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1-methylsulfanyl-1-oxopropan-2-yl) propanoate
SMILESCCC(=O)OC(C)C(=O)SC
InChIInChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3
InChIKeyVCLWCQBHEOFVMO-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanyl-1-oxopropan-2-yl) propanoate?
The IUPAC name of (1-methylsulfanyl-1-oxopropan-2-yl) propanoate (CID 20831779) is (1-methylsulfanyl-1-oxopropan-2-yl) propanoate.
What is the SMILES notation for (1-methylsulfanyl-1-oxopropan-2-yl) propanoate?
The canonical SMILES for (1-methylsulfanyl-1-oxopropan-2-yl) propanoate is CCC(=O)OC(C)C(=O)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxopropan-2-yl) propanoate?
The InChIKey is VCLWCQBHEOFVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3.
What are the key properties of (1-methylsulfanyl-1-oxopropan-2-yl) propanoate?
(1-methylsulfanyl-1-oxopropan-2-yl) propanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxopropan-2-yl) propanoate is sourced from PubChem (CID 20831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).