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

C10H11ClFNS — CID 82888484

IUPAC8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C10H11ClFNS/c1-13-10-5-14-4-8-7(10)2-6(12)3-9(8)11/h2-3,10,13H,4-5H2,1H3
InChIKeyFFXSYZFKQDIQDC-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.99
Rot. Bonds1

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

8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888484) has the molecular formula C10H11ClFNS and a molecular weight of 231.72 g/mol. Its IUPAC name is 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888484
Molecular FormulaC10H11ClFNS
Molecular Weight231.72 g/mol
Exact Mass231.03
IUPAC Name8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C10H11ClFNS/c1-13-10-5-14-4-8-7(10)2-6(12)3-9(8)11/h2-3,10,13H,4-5H2,1H3
InChIKeyFFXSYZFKQDIQDC-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.99
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-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888484) is 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1CSCc2c(Cl)cc(F)cc21.
What is the InChIKey of 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is FFXSYZFKQDIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNS/c1-13-10-5-14-4-8-7(10)2-6(12)3-9(8)11/h2-3,10,13H,4-5H2,1H3.
What are the key properties of 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 231.72 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).