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

C8H14O3S2 — CID 174503918

IUPAC(1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate
SMILESCSC(=O)C(C)OC(=O)C(C)SC
InChIInChI=1S/C8H14O3S2/c1-5(8(10)13-4)11-7(9)6(2)12-3/h5-6H,1-4H3
InChIKeyCPHNZIYSNFWTJE-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.56
Rot. Bonds4

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

(1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate (PubChem CID 174503918) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate
PubChem CID174503918
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name(1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate
SMILESCSC(=O)C(C)OC(=O)C(C)SC
InChIInChI=1S/C8H14O3S2/c1-5(8(10)13-4)11-7(9)6(2)12-3/h5-6H,1-4H3
InChIKeyCPHNZIYSNFWTJE-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 2-methylsulfanylpropanoate?
The IUPAC name of (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate (CID 174503918) is (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate.
What is the SMILES notation for (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate?
The canonical SMILES for (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate is CSC(=O)C(C)OC(=O)C(C)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate?
The InChIKey is CPHNZIYSNFWTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-5(8(10)13-4)11-7(9)6(2)12-3/h5-6H,1-4H3.
What are the key properties of (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate?
(1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate has a molecular weight of 222.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate is sourced from PubChem (CID 174503918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).