methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

C8H13NO2S2 — CID 13274670

IUPACmethyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)C1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3
InChIKeyLENTWHDOSMHLEE-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.70
Rot. Bonds1

About methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 13274670) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID13274670
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namemethyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)C1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3
InChIKeyLENTWHDOSMHLEE-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate with MolForge

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Related Compounds

1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-
CID 12811393
methyl (2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylate hydrochloride
CID 14036226
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811392
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrochloride
CID 13274673
methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, (8S)-
CID 12811394
1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrochloride, (S)-
CID 12811395
(2S,4R)-Methyl 4-(methylthio)pyrrolidine-2-carboxylate
CID 14036227
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88781337
Methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 13274671
1,4-dithia-7-azaspiro [4.4]nonane-8(S)-carboxylic acid, methyl ester hydrobromide
CID 13274672
Methyl 4-sulfanylpyrrolidine-2-carboxylate
CID 13324655

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (CID 13274670) is methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)C1CC2(CN1)SCCS2.
What is the InChIKey of methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is LENTWHDOSMHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3.
What are the key properties of methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 219.33 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 13274670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).