7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C10H11Cl2NS — CID 107311199

IUPAC7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NS/c1-13-9-5-14-4-7-6(9)2-3-8(11)10(7)12/h2-3,9,13H,4-5H2,1H3
InChIKeyIMXFODKKSUVING-UHFFFAOYSA-N
MW248.18 g/mol
LogP3.50
Rot. Bonds1

About 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 107311199) has the molecular formula C10H11Cl2NS and a molecular weight of 248.18 g/mol. Its IUPAC name is 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID107311199
Molecular FormulaC10H11Cl2NS
Molecular Weight248.18 g/mol
Exact Mass247.00
IUPAC Name7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NS/c1-13-9-5-14-4-7-6(9)2-3-8(11)10(7)12/h2-3,9,13H,4-5H2,1H3
InChIKeyIMXFODKKSUVING-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 107311199) is 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1CSCc2c1ccc(Cl)c2Cl.
What is the InChIKey of 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is IMXFODKKSUVING-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NS/c1-13-9-5-14-4-7-6(9)2-3-8(11)10(7)12/h2-3,9,13H,4-5H2,1H3.
What are the key properties of 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 248.18 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 107311199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).