ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate

C12H20O2S2 — CID 13464209

IUPACethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate
SMILESCCOC(=O)C1CCCCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)10-6-3-4-7-12(10)15-8-5-9-16-12/h10H,2-9H2,1H3
InChIKeyUGNLNHMNNRCTLF-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.31
Rot. Bonds2

About ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate

ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate (PubChem CID 13464209) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate
PubChem CID13464209
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate
SMILESCCOC(=O)C1CCCCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)10-6-3-4-7-12(10)15-8-5-9-16-12/h10H,2-9H2,1H3
InChIKeyUGNLNHMNNRCTLF-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
2,4-Bis(methylthio)cyclohexanecarboxylic acid, methyl ester
CID 556596
5-(7-Isopropyl-10-methyl-1,5-dithia-spiro[5.5]undec-2-yl)-pentanoic acid, methyl ester
CID 586423
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate
CID 14008113
Ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate
CID 14047244
Ethyl 4-(4-tert-butyl-2-methyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate
CID 17768380

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate?
The IUPAC name of ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate (CID 13464209) is ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate.
What is the SMILES notation for ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate?
The canonical SMILES for ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate is CCOC(=O)C1CCCCC12SCCCS2.
What is the InChIKey of ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate?
The InChIKey is UGNLNHMNNRCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-14-11(13)10-6-3-4-7-12(10)15-8-5-9-16-12/h10H,2-9H2,1H3.
What are the key properties of ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate?
ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate has a molecular weight of 260.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate is sourced from PubChem (CID 13464209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).