(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

C11H19NO2S — CID 107773971

IUPAC(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CC(C)CC2(C1)N[C@@H](C(=O)O)CS2
InChIInChI=1S/C11H19NO2S/c1-7-3-8(2)5-11(4-7)12-9(6-15-11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7?,8?,9-,11?/m1/s1
InChIKeyOOCGGQLOIYPYAI-CHNYNBFLSA-N
MW229.34 g/mol
LogP1.93
Rot. Bonds1

About (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 107773971) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID107773971
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CC(C)CC2(C1)N[C@@H](C(=O)O)CS2
InChIInChI=1S/C11H19NO2S/c1-7-3-8(2)5-11(4-7)12-9(6-15-11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7?,8?,9-,11?/m1/s1
InChIKeyOOCGGQLOIYPYAI-CHNYNBFLSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773898
(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
CID 52997275
(3S)-8,8-dioxo-1,8λ6-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773867
(3R)-8-ethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 7388199
(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
CID 10236061
(4S)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107773892
(3R)-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 1239785
(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 11694674
(4R)-2-(2,2-dimethylcyclopropyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 130825758
2-cyclopentyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500639
(4S)-2-cyclopropyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107773917
(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
CID 107773916

Frequently Asked Questions

What is the IUPAC name of (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 107773971) is (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CC(C)CC2(C1)N[C@@H](C(=O)O)CS2.
What is the InChIKey of (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is OOCGGQLOIYPYAI-CHNYNBFLSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-7-3-8(2)5-11(4-7)12-9(6-15-11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7?,8?,9-,11?/m1/s1.
What are the key properties of (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 229.34 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 107773971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).