1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-

C7H12BrNO2S2 — CID 12811393

IUPAC(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide
SMILESC1CSC2(S1)C[C@H](NC2)C(=O)O.Br
InChIInChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1
InChIKeyDXALUCGGSBGKIY-JEDNCBNOSA-N
MW286.20 g/mol
LogP—
Rot. Bonds1

About 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-

1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- (PubChem CID 12811393) has the molecular formula C7H12BrNO2S2 and a molecular weight of 286.20 g/mol. Its IUPAC name is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-
PubChem CID12811393
Molecular FormulaC7H12BrNO2S2
Molecular Weight286.20 g/mol
Exact Mass284.95
IUPAC Name(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide
SMILESC1CSC2(S1)C[C@H](NC2)C(=O)O.Br
InChIInChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1
InChIKeyDXALUCGGSBGKIY-JEDNCBNOSA-N
XLogP—
TPSA99.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity204

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- with MolForge

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Related Compounds

(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 53487025
(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 71740087
(2S,4R)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 71740210
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
4-Sulfanylpyrrolidine-2-carboxylic acid
CID 13324652
4-Sulfanyl-L-proline
CID 22839407
Cis-4-mercapto-L-proline
CID 22873760
(2S)-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 54021824
(2R)-3-sulfanylpyrrolidine-2-carboxylic acid
CID 54475356
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

Frequently Asked Questions

What is the IUPAC name of 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-?
The IUPAC name of 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- (CID 12811393) is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide.
What is the SMILES notation for 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-?
The canonical SMILES for 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- is C1CSC2(S1)C[C@H](NC2)C(=O)O.Br.
What is the InChIKey of 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-?
The InChIKey is DXALUCGGSBGKIY-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1.
What are the key properties of 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-?
1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- has a molecular weight of 286.20 g/mol, XLogP of not available, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)- is sourced from PubChem (CID 12811393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).