8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C13H18FNOS — CID 102880090

IUPAC8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1cc(F)c2c(c1)C(N)C(C(C)C)SC2
InChIInChI=1S/C13H18FNOS/c1-7(2)13-12(15)9-4-8(16-3)5-11(14)10(9)6-17-13/h4-5,7,12-13H,6,15H2,1-3H3
InChIKeyNBALFGVQWJJYLA-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.11
Rot. Bonds2

About 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 102880090) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID102880090
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1cc(F)c2c(c1)C(N)C(C(C)C)SC2
InChIInChI=1S/C13H18FNOS/c1-7(2)13-12(15)9-4-8(16-3)5-11(14)10(9)6-17-13/h4-5,7,12-13H,6,15H2,1-3H3
InChIKeyNBALFGVQWJJYLA-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356748
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356779
(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79014491
6-bromo-3-ethyl-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356577
5-fluoro-7-methoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417559
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
(4S)-8-fluoro-6-methoxy-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252232
2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82544896
1-[(2-fluoro-4-methoxyphenyl)methyl]-2-propan-2-ylpiperazine
CID 102879474
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 102880090) is 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is COc1cc(F)c2c(c1)C(N)C(C(C)C)SC2.
What is the InChIKey of 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is NBALFGVQWJJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-7(2)13-12(15)9-4-8(16-3)5-11(14)10(9)6-17-13/h4-5,7,12-13H,6,15H2,1-3H3.
What are the key properties of 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 255.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 102880090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).