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

C16H16ClNO2S — CID 57328413

IUPAC(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2
InChIInChI=1S/C16H15NO2S.ClH/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;1H/t12-,16-;/m1./s1
InChIKeyRRUAXWZLEJZOET-VQZRABBESA-N
MW321.83 g/mol
LogP3.23
Rot. Bonds

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

(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride (PubChem CID 57328413) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride.

Molecular Properties

Compound Name(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride
PubChem CID57328413
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2
InChIInChI=1S/C16H15NO2S.ClH/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;1H/t12-,16-;/m1./s1
InChIKeyRRUAXWZLEJZOET-VQZRABBESA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.23
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'}

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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;hydrochloride?
The IUPAC name of (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride (CID 57328413) is (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride.
What is the SMILES notation for (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride?
The canonical SMILES for (6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is RRUAXWZLEJZOET-VQZRABBESA-N. The full InChI is InChI=1S/C16H15NO2S.ClH/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;1H/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;hydrochloride?
(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 3.23, 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;hydrochloride is sourced from PubChem (CID 57328413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).