(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid

C10H17NO2S — CID 107773916

IUPAC(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC1(C)CCCC12N[C@@H](C(=O)O)CS2
InChIInChI=1S/C10H17NO2S/c1-9(2)4-3-5-10(9)11-7(6-14-10)8(12)13/h7,11H,3-6H2,1-2H3,(H,12,13)/t7-,10?/m1/s1
InChIKeyYCIFVIRTPWNTLG-PVSHWOEXSA-N
MW215.32 g/mol
LogP1.68
Rot. Bonds1

About (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid

(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 107773916) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID107773916
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC1(C)CCCC12N[C@@H](C(=O)O)CS2
InChIInChI=1S/C10H17NO2S/c1-9(2)4-3-5-10(9)11-7(6-14-10)8(12)13/h7,11H,3-6H2,1-2H3,(H,12,13)/t7-,10?/m1/s1
InChIKeyYCIFVIRTPWNTLG-PVSHWOEXSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid (CID 107773916) is (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid is CC1(C)CCCC12N[C@@H](C(=O)O)CS2.
What is the InChIKey of (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is YCIFVIRTPWNTLG-PVSHWOEXSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-9(2)4-3-5-10(9)11-7(6-14-10)8(12)13/h7,11H,3-6H2,1-2H3,(H,12,13)/t7-,10?/m1/s1.
What are the key properties of (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid?
(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 215.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 107773916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).