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

C12H15ClFNS — CID 82888099

IUPAC8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cc(F)cc(Cl)c2CSC1C
InChIInChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-10-9(12)4-8(14)5-11(10)13/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyDTBDONQFFBBZOM-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.77
Rot. Bonds2

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

8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888099) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888099
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cc(F)cc(Cl)c2CSC1C
InChIInChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-10-9(12)4-8(14)5-11(10)13/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyDTBDONQFFBBZOM-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888099) is 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2cc(F)cc(Cl)c2CSC1C.
What is the InChIKey of 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is DTBDONQFFBBZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-10-9(12)4-8(14)5-11(10)13/h4-5,7,12,15H,3,6H2,1-2H3.
What are the key properties of 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-ethyl-6-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).