1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine

C13H19NO2S — CID 15023236

IUPAC1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine
SMILESCNCC1CCSc2c1ccc(OC)c2OC
InChIInChI=1S/C13H19NO2S/c1-14-8-9-6-7-17-13-10(9)4-5-11(15-2)12(13)16-3/h4-5,9,14H,6-8H2,1-3H3
InChIKeyVBLFYHHWADKACP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.50
Rot. Bonds4

About 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine

1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine (PubChem CID 15023236) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine
PubChem CID15023236
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine
SMILESCNCC1CCSc2c1ccc(OC)c2OC
InChIInChI=1S/C13H19NO2S/c1-14-8-9-6-7-17-13-10(9)4-5-11(15-2)12(13)16-3/h4-5,9,14H,6-8H2,1-3H3
InChIKeyVBLFYHHWADKACP-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine (CID 15023236) is 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine is CNCC1CCSc2c1ccc(OC)c2OC.
What is the InChIKey of 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine?
The InChIKey is VBLFYHHWADKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14-8-9-6-7-17-13-10(9)4-5-11(15-2)12(13)16-3/h4-5,9,14H,6-8H2,1-3H3.
What are the key properties of 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine?
1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine has a molecular weight of 253.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylmethanamine is sourced from PubChem (CID 15023236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).