8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H17ClFNS — CID 82886614

IUPAC8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cc(F)cc(Cl)c2CSC1C
InChIInChI=1S/C13H17ClFNS/c1-3-4-16-13-8(2)17-7-11-10(13)5-9(15)6-12(11)14/h5-6,8,13,16H,3-4,7H2,1-2H3
InChIKeyRCFLJQFXIPTHTA-UHFFFAOYSA-N
MW273.80 g/mol
LogP4.16
Rot. Bonds3

About 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886614) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886614
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cc(F)cc(Cl)c2CSC1C
InChIInChI=1S/C13H17ClFNS/c1-3-4-16-13-8(2)17-7-11-10(13)5-9(15)6-12(11)14/h5-6,8,13,16H,3-4,7H2,1-2H3
InChIKeyRCFLJQFXIPTHTA-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886614) is 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2cc(F)cc(Cl)c2CSC1C.
What is the InChIKey of 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is RCFLJQFXIPTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-3-4-16-13-8(2)17-7-11-10(13)5-9(15)6-12(11)14/h5-6,8,13,16H,3-4,7H2,1-2H3.
What are the key properties of 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 273.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).