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

C13H17F2NOS — CID 61287922

IUPAC6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CC(C)S(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C13H17F2NOS/c1-3-4-16-12-5-8(2)18(17)13-10(12)6-9(14)7-11(13)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyVJOSJLGGMKGKDR-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.91
Rot. Bonds3

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

6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61287922) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61287922
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CC(C)S(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C13H17F2NOS/c1-3-4-16-12-5-8(2)18(17)13-10(12)6-9(14)7-11(13)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyVJOSJLGGMKGKDR-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 61287922) is 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1CC(C)S(=O)c2c(F)cc(F)cc21.
What is the InChIKey of 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VJOSJLGGMKGKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-3-4-16-12-5-8(2)18(17)13-10(12)6-9(14)7-11(13)15/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-2-methyl-1-oxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61287922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).