ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate

C12H20O2S2 — CID 13464210

IUPACethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)10-4-6-12(7-5-10)15-8-3-9-16-12/h10H,2-9H2,1H3
InChIKeyIVVPUNJOSNFSMX-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.31
Rot. Bonds2

About ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate

ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate (PubChem CID 13464210) 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-9-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate
PubChem CID13464210
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)10-4-6-12(7-5-10)15-8-3-9-16-12/h10H,2-9H2,1H3
InChIKeyIVVPUNJOSNFSMX-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate (CID 13464210) is ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate is CCOC(=O)C1CCC2(CC1)SCCCS2.
What is the InChIKey of ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate?
The InChIKey is IVVPUNJOSNFSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-14-11(13)10-4-6-12(7-5-10)15-8-3-9-16-12/h10H,2-9H2,1H3.
What are the key properties of ethyl 1,5-dithiaspiro[5.5]undecane-9-carboxylate?
ethyl 1,5-dithiaspiro[5.5]undecane-9-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-9-carboxylate is sourced from PubChem (CID 13464210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).