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

C8H14BrNO2S2 — CID 13274672

IUPACmethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide
SMILESBr.COC(=O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2.BrH/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8;/h6,9H,2-5H2,1H3;1H/t6-;/m0./s1
InChIKeyGHCJABAEWJYBRI-RGMNGODLSA-N
MW300.24 g/mol
LogP1.28
Rot. Bonds1

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

methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide (PubChem CID 13274672) has the molecular formula C8H14BrNO2S2 and a molecular weight of 300.24 g/mol. Its IUPAC name is methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide
PubChem CID13274672
Molecular FormulaC8H14BrNO2S2
Molecular Weight300.24 g/mol
Exact Mass298.96
IUPAC Namemethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide
SMILESBr.COC(=O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2.BrH/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8;/h6,9H,2-5H2,1H3;1H/t6-;/m0./s1
InChIKeyGHCJABAEWJYBRI-RGMNGODLSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Dithia-7-azaspiro(4.4)nonane-8-carboxylic acid hydrobromide, (S)-
CID 12811393
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811392
methyl (2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylate hydrochloride
CID 14036226
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrochloride
CID 13274673
methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
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
(2S,4R)-Methyl 4-(methylthio)pyrrolidine-2-carboxylate
CID 14036227
Methyl 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 13274670
Methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 13274671
Methyl 4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036223
6,10-Dithia-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 14036261

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide?
The IUPAC name of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide (CID 13274672) is methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide.
What is the SMILES notation for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide?
The canonical SMILES for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide is Br.COC(=O)[C@@H]1CC2(CN1)SCCS2.
What is the InChIKey of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide?
The InChIKey is GHCJABAEWJYBRI-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13NO2S2.BrH/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8;/h6,9H,2-5H2,1H3;1H/t6-;/m0./s1.
What are the key properties of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide?
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide has a molecular weight of 300.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrobromide is sourced from PubChem (CID 13274672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).