3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol

C7H13NO2S — CID 73042600

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol
SMILESOC1CN2CCSCC2C1O
InChIInChI=1S/C7H13NO2S/c9-6-3-8-1-2-11-4-5(8)7(6)10/h5-7,9-10H,1-4H2
InChIKeyUGCAIGYNMYZSKU-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.86
Rot. Bonds

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol (PubChem CID 73042600) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol
PubChem CID73042600
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol
SMILESOC1CN2CCSCC2C1O
InChIInChI=1S/C7H13NO2S/c9-6-3-8-1-2-11-4-5(8)7(6)10/h5-7,9-10H,1-4H2
InChIKeyUGCAIGYNMYZSKU-UHFFFAOYSA-N
XLogP-0.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
CID 46862440
(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol
CID 100979534
(6R,7S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 11401041
(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
CID 11183076
[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
CID 58644906
(9S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-amine
CID 129370543
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 45040453
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol (CID 73042600) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol is OC1CN2CCSCC2C1O.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol?
The InChIKey is UGCAIGYNMYZSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-6-3-8-1-2-11-4-5(8)7(6)10/h5-7,9-10H,1-4H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol has a molecular weight of 175.25 g/mol, XLogP of -0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol is sourced from PubChem (CID 73042600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).