(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid

C8H13NO2S2 — CID 172767635

IUPAC(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]2CSSC[C@H]21
InChIInChI=1S/C8H13NO2S2/c10-8(11)9-3-1-2-6-4-12-13-5-7(6)9/h6-7H,1-5H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyMNJLWQMOTHKAAP-RNFRBKRXSA-N
MW219.33 g/mol
LogP2.14
Rot. Bonds

About (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid

(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid (PubChem CID 172767635) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
PubChem CID172767635
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]2CSSC[C@H]21
InChIInChI=1S/C8H13NO2S2/c10-8(11)9-3-1-2-6-4-12-13-5-7(6)9/h6-7H,1-5H2,(H,10,11)/t6-,7-/m1/s1
InChIKeyMNJLWQMOTHKAAP-RNFRBKRXSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid?
The IUPAC name of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid (CID 172767635) is (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid?
The canonical SMILES for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid is O=C(O)N1CCC[C@@H]2CSSC[C@H]21.
What is the InChIKey of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is MNJLWQMOTHKAAP-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13NO2S2/c10-8(11)9-3-1-2-6-4-12-13-5-7(6)9/h6-7H,1-5H2,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid?
(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 219.33 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 172767635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).