(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide

C7H12BrNO2S2 — CID 12811393

IUPAC(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide
SMILESBr.O=C(O)[C@@H]1CC2(CN1)SCCS2
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
MW286.22 g/mol
LogP1.19
Rot. Bonds1

About (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide

(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide (PubChem CID 12811393) has the molecular formula C7H12BrNO2S2 and a molecular weight of 286.22 g/mol. Its IUPAC name is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide
PubChem CID12811393
Molecular FormulaC7H12BrNO2S2
Molecular Weight286.22 g/mol
Exact Mass284.95
IUPAC Name(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide
SMILESBr.O=C(O)[C@@H]1CC2(CN1)SCCS2
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
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide 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 (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide?
The IUPAC name of (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide (CID 12811393) is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide.
What is the SMILES notation for (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide?
The canonical SMILES for (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide is Br.O=C(O)[C@@H]1CC2(CN1)SCCS2.
What is the InChIKey of (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide?
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 (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide?
(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide has a molecular weight of 286.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide is sourced from PubChem (CID 12811393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).