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

C7H11NO2S2 — CID 12811394

IUPAC(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C7H11NO2S2/c9-6(10)5-3-7(4-8-5)11-1-2-12-7/h5,8H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyPRRCQQGBVXMEKW-YFKPBYRVSA-N
MW205.30 g/mol
LogP0.61
Rot. Bonds1

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

(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 12811394) has the molecular formula C7H11NO2S2 and a molecular weight of 205.30 g/mol. Its IUPAC name is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID12811394
Molecular FormulaC7H11NO2S2
Molecular Weight205.30 g/mol
Exact Mass205.02
IUPAC Name(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C7H11NO2S2/c9-6(10)5-3-7(4-8-5)11-1-2-12-7/h5,8H,1-4H2,(H,9,10)/t5-/m0/s1
InChIKeyPRRCQQGBVXMEKW-YFKPBYRVSA-N
XLogP0.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 12811394) is (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is 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?
The InChIKey is PRRCQQGBVXMEKW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2S2/c9-6(10)5-3-7(4-8-5)11-1-2-12-7/h5,8H,1-4H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 205.30 g/mol, XLogP of 0.61, 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 is sourced from PubChem (CID 12811394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).