ethane;S-(2-oxopentan-3-yl) ethanethioate

C9H18O2S — CID 142961121

IUPACethane;S-(2-oxopentan-3-yl) ethanethioate
SMILESCC.CCC(SC(C)=O)C(C)=O
InChIInChI=1S/C7H12O2S.C2H6/c1-4-7(5(2)8)10-6(3)9;1-2/h7H,4H2,1-3H3;1-2H3
InChIKeyPQRRHAHYUHHSFY-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.66
Rot. Bonds3

About ethane;S-(2-oxopentan-3-yl) ethanethioate

ethane;S-(2-oxopentan-3-yl) ethanethioate (PubChem CID 142961121) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is ethane;S-(2-oxopentan-3-yl) ethanethioate.

Molecular Properties

Compound Nameethane;S-(2-oxopentan-3-yl) ethanethioate
PubChem CID142961121
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Nameethane;S-(2-oxopentan-3-yl) ethanethioate
SMILESCC.CCC(SC(C)=O)C(C)=O
InChIInChI=1S/C7H12O2S.C2H6/c1-4-7(5(2)8)10-6(3)9;1-2/h7H,4H2,1-3H3;1-2H3
InChIKeyPQRRHAHYUHHSFY-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;S-(2-oxopentan-3-yl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;S-(2-oxopentan-3-yl) ethanethioate?
The IUPAC name of ethane;S-(2-oxopentan-3-yl) ethanethioate (CID 142961121) is ethane;S-(2-oxopentan-3-yl) ethanethioate.
What is the SMILES notation for ethane;S-(2-oxopentan-3-yl) ethanethioate?
The canonical SMILES for ethane;S-(2-oxopentan-3-yl) ethanethioate is CC.CCC(SC(C)=O)C(C)=O.
What is the InChIKey of ethane;S-(2-oxopentan-3-yl) ethanethioate?
The InChIKey is PQRRHAHYUHHSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S.C2H6/c1-4-7(5(2)8)10-6(3)9;1-2/h7H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;S-(2-oxopentan-3-yl) ethanethioate?
ethane;S-(2-oxopentan-3-yl) ethanethioate has a molecular weight of 190.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(2-oxopentan-3-yl) ethanethioate is sourced from PubChem (CID 142961121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).