ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate

C13H22O2S2 — CID 86212710

IUPACethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate
SMILESCCOC(=O)CCC1CCCCC12SCCS2
InChIInChI=1S/C13H22O2S2/c1-2-15-12(14)7-6-11-5-3-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3
InChIKeyQBNMEVVKMPFLSV-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.70
Rot. Bonds4

About ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate

ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate (PubChem CID 86212710) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate
PubChem CID86212710
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Nameethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate
SMILESCCOC(=O)CCC1CCCCC12SCCS2
InChIInChI=1S/C13H22O2S2/c1-2-15-12(14)7-6-11-5-3-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3
InChIKeyQBNMEVVKMPFLSV-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1,4-dithiaspiro[4.5]decan-6-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-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate?
The IUPAC name of ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate (CID 86212710) is ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate is CCOC(=O)CCC1CCCCC12SCCS2.
What is the InChIKey of ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate?
The InChIKey is QBNMEVVKMPFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-2-15-12(14)7-6-11-5-3-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3.
What are the key properties of ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate?
ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate has a molecular weight of 274.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate is sourced from PubChem (CID 86212710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).