ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate

C11H18O2S2 — CID 10562396

IUPACethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)SCCS2
InChIInChI=1S/C11H18O2S2/c1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11/h9H,2-8H2,1H3
InChIKeyCLZHLVQQIGNHJM-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.92
Rot. Bonds2

About ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate

ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate (PubChem CID 10562396) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
PubChem CID10562396
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Nameethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)SCCS2
InChIInChI=1S/C11H18O2S2/c1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11/h9H,2-8H2,1H3
InChIKeyCLZHLVQQIGNHJM-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate (CID 10562396) is ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1CCC2(CC1)SCCS2.
What is the InChIKey of ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate?
The InChIKey is CLZHLVQQIGNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11/h9H,2-8H2,1H3.
What are the key properties of ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate?
ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate has a molecular weight of 246.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 10562396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).