5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H17Cl2NS — CID 82888876

IUPAC5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(Cl)ccc(Cl)c2CSC1C
InChIInChI=1S/C13H17Cl2NS/c1-3-6-16-13-8(2)17-7-9-10(14)4-5-11(15)12(9)13/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyMWCUDXQJRUIUQN-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.67
Rot. Bonds3

About 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888876) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888876
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(Cl)ccc(Cl)c2CSC1C
InChIInChI=1S/C13H17Cl2NS/c1-3-6-16-13-8(2)17-7-9-10(14)4-5-11(15)12(9)13/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyMWCUDXQJRUIUQN-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888876) is 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2c(Cl)ccc(Cl)c2CSC1C.
What is the InChIKey of 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is MWCUDXQJRUIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-3-6-16-13-8(2)17-7-9-10(14)4-5-11(15)12(9)13/h4-5,8,13,16H,3,6-7H2,1-2H3.
What are the key properties of 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 290.26 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).