6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

C12H15F2NOS — CID 61288331

IUPAC6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C12H15F2NOS/c1-2-4-15-11-3-5-17(16)12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3
InChIKeyBRFFYJGZKIGBCC-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.52
Rot. Bonds3

About 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61288331) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61288331
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C12H15F2NOS/c1-2-4-15-11-3-5-17(16)12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3
InChIKeyBRFFYJGZKIGBCC-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 61288331) is 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1CCS(=O)c2c(F)cc(F)cc21.
What is the InChIKey of 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BRFFYJGZKIGBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c1-2-4-15-11-3-5-17(16)12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3.
What are the key properties of 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 259.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61288331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).