4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide

C12H11NO2S — CID 87793591

IUPAC4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide
SMILESO=S1(=O)C=CC2NC=c3ccccc3=C2C1
InChIInChI=1S/C12H11NO2S/c14-16(15)6-5-12-11(8-16)10-4-2-1-3-9(10)7-13-12/h1-7,12-13H,8H2
InChIKeyPSQMFTXQEQRSGS-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.51
Rot. Bonds

About 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide

4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide (PubChem CID 87793591) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide.

Molecular Properties

Compound Name4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide
PubChem CID87793591
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide
SMILESO=S1(=O)C=CC2NC=c3ccccc3=C2C1
InChIInChI=1S/C12H11NO2S/c14-16(15)6-5-12-11(8-16)10-4-2-1-3-9(10)7-13-12/h1-7,12-13H,8H2
InChIKeyPSQMFTXQEQRSGS-UHFFFAOYSA-N
XLogP-0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide?
The IUPAC name of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide (CID 87793591) is 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide.
What is the SMILES notation for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide?
The canonical SMILES for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide is O=S1(=O)C=CC2NC=c3ccccc3=C2C1.
What is the InChIKey of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide?
The InChIKey is PSQMFTXQEQRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-16(15)6-5-12-11(8-16)10-4-2-1-3-9(10)7-13-12/h1-7,12-13H,8H2.
What are the key properties of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide?
4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide has a molecular weight of 233.29 g/mol, XLogP of -0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline 2,2-dioxide is sourced from PubChem (CID 87793591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).