(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol

C16H15NO2S — CID 57328414

IUPAC(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol
SMILESOc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2
InChIInChI=1S/C16H15NO2S/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1
InChIKeySJZOPMJJDGYBPN-MLGOLLRUSA-N
MW285.37 g/mol
LogP2.81
Rot. Bonds

About (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol

(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol (PubChem CID 57328414) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol.

Molecular Properties

Compound Name(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol
PubChem CID57328414
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol
SMILESOc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2
InChIInChI=1S/C16H15NO2S/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1
InChIKeySJZOPMJJDGYBPN-MLGOLLRUSA-N
XLogP2.81
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-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

(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene
CID 57328496
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide
CID 53494977
(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CID 139760133
1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
CID 154316828
(1aR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]isoquinoline
CID 135278031
3-methyl-2,3-dihydro-1-benzothiophene-5,6-diol
CID 142039921
(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CID 57340488
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol
CID 53494976
(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol
CID 57328042
10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene
CID 13491943
(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide
CID 57328637

Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol?
The IUPAC name of (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol (CID 57328414) is (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol.
What is the SMILES notation for (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol?
The canonical SMILES for (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol is Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2.
What is the InChIKey of (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol?
The InChIKey is SJZOPMJJDGYBPN-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1.
What are the key properties of (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol?
(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol has a molecular weight of 285.37 g/mol, XLogP of 2.81, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol is sourced from PubChem (CID 57328414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).