6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

C12H16FNO2S — CID 43440247

IUPAC6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO2S/c1-2-6-14-11-5-7-17(15,16)12-4-3-9(13)8-10(11)12/h3-4,8,11,14H,2,5-7H2,1H3
InChIKeyDBCUGMVFQYGUGV-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.04
Rot. Bonds3

About 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43440247) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43440247
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO2S/c1-2-6-14-11-5-7-17(15,16)12-4-3-9(13)8-10(11)12/h3-4,8,11,14H,2,5-7H2,1H3
InChIKeyDBCUGMVFQYGUGV-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine (CID 43440247) is 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is CCCNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DBCUGMVFQYGUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-6-14-11-5-7-17(15,16)12-4-3-9(13)8-10(11)12/h3-4,8,11,14H,2,5-7H2,1H3.
What are the key properties of 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 257.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43440247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).