ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate

C9H16O2S2 — CID 54458810

IUPACethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CSC)C1
InChIInChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyXADIHENCOONOAR-JGVFFNPUSA-N
MW220.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate

ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 54458810) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID54458810
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CSC)C1
InChIInChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyXADIHENCOONOAR-JGVFFNPUSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate 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 (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate (CID 54458810) is ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate is CCOC(=O)[C@@H]1CS[C@@H](CSC)C1.
What is the InChIKey of ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is XADIHENCOONOAR-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-11-9(10)7-4-8(6-12-2)13-5-7/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate?
ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 220.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-(methylsulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 54458810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).