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

C12H15BrFNS — CID 82886401

IUPAC6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(F)cc(Br)cc21
InChIInChI=1S/C12H15BrFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(13)5-11(10)14/h4-5,12,15H,2-3,6-7H2,1H3
InChIKeyMWWYDQGJWQZRBX-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.88
Rot. Bonds3

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

6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886401) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886401
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC Name6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(F)cc(Br)cc21
InChIInChI=1S/C12H15BrFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(13)5-11(10)14/h4-5,12,15H,2-3,6-7H2,1H3
InChIKeyMWWYDQGJWQZRBX-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886401) is 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1CSCc2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is MWWYDQGJWQZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(13)5-11(10)14/h4-5,12,15H,2-3,6-7H2,1H3.
What are the key properties of 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 304.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).