(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid

C8H13NO2S2 — CID 107773898

IUPAC(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CCSCC2)N1
InChIInChI=1S/C8H13NO2S2/c10-7(11)6-5-13-8(9-6)1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11)/t6-/m1/s1
InChIKeyDAMJJKUKVCVCEL-ZCFIWIBFSA-N
MW219.33 g/mol
LogP1.00
Rot. Bonds1

About (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 107773898) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID107773898
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CCSCC2)N1
InChIInChI=1S/C8H13NO2S2/c10-7(11)6-5-13-8(9-6)1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11)/t6-/m1/s1
InChIKeyDAMJJKUKVCVCEL-ZCFIWIBFSA-N
XLogP1.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3R)-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 1239785
(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773971
6-thia-10-azaspiro[4.5]decane-9-carboxylic acid
CID 80500015
(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 11694674
(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
(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
CID 107773916
methyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate;hydrochloride
CID 75485453
[(3R)-1-thia-4,9-diazaspiro[4.5]decan-3-yl]-thiomorpholin-4-ylmethanone
CID 169318711

Frequently Asked Questions

What is the IUPAC name of (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 107773898) is (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@H]1CSC2(CCSCC2)N1.
What is the InChIKey of (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DAMJJKUKVCVCEL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO2S2/c10-7(11)6-5-13-8(9-6)1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11)/t6-/m1/s1.
What are the key properties of (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 219.33 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 107773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).