methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate

C13H22O2S2 — CID 54073157

IUPACmethyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate
SMILESCCC1C(C)C(C(=O)OC)CCC12SCCS2
InChIInChI=1S/C13H22O2S2/c1-4-11-9(2)10(12(14)15-3)5-6-13(11)16-7-8-17-13/h9-11H,4-8H2,1-3H3
InChIKeyMHWRRVNDJRZSJL-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.41
Rot. Bonds2

About methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate

methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate (PubChem CID 54073157) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate
PubChem CID54073157
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Namemethyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate
SMILESCCC1C(C)C(C(=O)OC)CCC12SCCS2
InChIInChI=1S/C13H22O2S2/c1-4-11-9(2)10(12(14)15-3)5-6-13(11)16-7-8-17-13/h9-11H,4-8H2,1-3H3
InChIKeyMHWRRVNDJRZSJL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate (CID 54073157) is methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate is CCC1C(C)C(C(=O)OC)CCC12SCCS2.
What is the InChIKey of methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate?
The InChIKey is MHWRRVNDJRZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-4-11-9(2)10(12(14)15-3)5-6-13(11)16-7-8-17-13/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate?
methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate has a molecular weight of 274.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 54073157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).