5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H19NO2S — CID 82888676

IUPAC5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c(C)cc(OC)c(OC)c21
InChIInChI=1S/C13H19NO2S/c1-8-5-11(15-3)13(16-4)12-9(8)6-17-7-10(12)14-2/h5,10,14H,6-7H2,1-4H3
InChIKeyIVVAHUQHKHCXQO-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds3

About 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888676) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888676
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c(C)cc(OC)c(OC)c21
InChIInChI=1S/C13H19NO2S/c1-8-5-11(15-3)13(16-4)12-9(8)6-17-7-10(12)14-2/h5,10,14H,6-7H2,1-4H3
InChIKeyIVVAHUQHKHCXQO-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888676) is 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1CSCc2c(C)cc(OC)c(OC)c21.
What is the InChIKey of 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is IVVAHUQHKHCXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8-5-11(15-3)13(16-4)12-9(8)6-17-7-10(12)14-2/h5,10,14H,6-7H2,1-4H3.
What are the key properties of 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).