7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine

C13H17NO2S — CID 113318334

IUPAC7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
SMILESCC1Sc2cc3c(cc2C(N)C1C)OCCO3
InChIInChI=1S/C13H17NO2S/c1-7-8(2)17-12-6-11-10(15-3-4-16-11)5-9(12)13(7)14/h5-8,13H,3-4,14H2,1-2H3
InChIKeyINZQTRFNDZAAHK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.59
Rot. Bonds

About 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine

7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine (PubChem CID 113318334) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine.

Molecular Properties

Compound Name7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
PubChem CID113318334
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
SMILESCC1Sc2cc3c(cc2C(N)C1C)OCCO3
InChIInChI=1S/C13H17NO2S/c1-7-8(2)17-12-6-11-10(15-3-4-16-11)5-9(12)13(7)14/h5-8,13H,3-4,14H2,1-2H3
InChIKeyINZQTRFNDZAAHK-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine?
The IUPAC name of 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine (CID 113318334) is 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine.
What is the SMILES notation for 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine?
The canonical SMILES for 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine is CC1Sc2cc3c(cc2C(N)C1C)OCCO3.
What is the InChIKey of 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine?
The InChIKey is INZQTRFNDZAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-7-8(2)17-12-6-11-10(15-3-4-16-11)5-9(12)13(7)14/h5-8,13H,3-4,14H2,1-2H3.
What are the key properties of 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine?
7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine has a molecular weight of 251.35 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine is sourced from PubChem (CID 113318334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).