ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate

C10H18O2S3 — CID 14405950

IUPACethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)SCC(CS)S1
InChIInChI=1S/C10H18O2S3/c1-3-12-9(11)4-5-10(2)14-7-8(6-13)15-10/h8,13H,3-7H2,1-2H3
InChIKeyMECWYVAJFQGQBJ-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate

ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate (PubChem CID 14405950) has the molecular formula C10H18O2S3 and a molecular weight of 266.45 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate
PubChem CID14405950
Molecular FormulaC10H18O2S3
Molecular Weight266.45 g/mol
Exact Mass266.05
IUPAC Nameethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)SCC(CS)S1
InChIInChI=1S/C10H18O2S3/c1-3-12-9(11)4-5-10(2)14-7-8(6-13)15-10/h8,13H,3-7H2,1-2H3
InChIKeyMECWYVAJFQGQBJ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate 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 ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate (CID 14405950) is ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate is CCOC(=O)CCC1(C)SCC(CS)S1.
What is the InChIKey of ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate?
The InChIKey is MECWYVAJFQGQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S3/c1-3-12-9(11)4-5-10(2)14-7-8(6-13)15-10/h8,13H,3-7H2,1-2H3.
What are the key properties of ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate?
ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate has a molecular weight of 266.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propanoate is sourced from PubChem (CID 14405950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).