(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid

C8H13NO2S2 — CID 56609160

IUPAC(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESC[C@@H]1CC2(CN1C(=O)O)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-6-4-8(12-2-3-13-8)5-9(6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m1/s1
InChIKeyXPFZMSRUTMKROJ-ZCFIWIBFSA-N
MW219.33 g/mol
LogP1.93
Rot. Bonds

About (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid

(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 56609160) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid
PubChem CID56609160
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESC[C@@H]1CC2(CN1C(=O)O)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-6-4-8(12-2-3-13-8)5-9(6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m1/s1
InChIKeyXPFZMSRUTMKROJ-ZCFIWIBFSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid (CID 56609160) is (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid is C[C@@H]1CC2(CN1C(=O)O)SCCS2.
What is the InChIKey of (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is XPFZMSRUTMKROJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-6-4-8(12-2-3-13-8)5-9(6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid?
(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 219.33 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 56609160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).