6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

C11H14FNS — CID 82887464

IUPAC6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2cc(F)ccc2CSC1C
InChIInChI=1S/C11H14FNS/c1-7-11(13-2)10-5-9(12)4-3-8(10)6-14-7/h3-5,7,11,13H,6H2,1-2H3
InChIKeyJXPLRKVSNNCUKW-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.72
Rot. Bonds1

About 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82887464) has the molecular formula C11H14FNS and a molecular weight of 211.30 g/mol. Its IUPAC name is 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82887464
Molecular FormulaC11H14FNS
Molecular Weight211.30 g/mol
Exact Mass211.08
IUPAC Name6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2cc(F)ccc2CSC1C
InChIInChI=1S/C11H14FNS/c1-7-11(13-2)10-5-9(12)4-3-8(10)6-14-7/h3-5,7,11,13H,6H2,1-2H3
InChIKeyJXPLRKVSNNCUKW-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82887464) is 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1c2cc(F)ccc2CSC1C.
What is the InChIKey of 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is JXPLRKVSNNCUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c1-7-11(13-2)10-5-9(12)4-3-8(10)6-14-7/h3-5,7,11,13H,6H2,1-2H3.
What are the key properties of 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 211.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82887464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).