6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H19F2NO3S — CID 86799586

IUPAC6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCC2CCCO2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H19F2NO3S/c16-12-8-11-14(18-5-3-10-2-1-6-21-10)4-7-22(19,20)15(11)9-13(12)17/h8-10,14,18H,1-7H2
InChIKeyGXHATXODJPMCBU-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.34
Rot. Bonds4

About 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 86799586) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID86799586
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCC2CCCO2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H19F2NO3S/c16-12-8-11-14(18-5-3-10-2-1-6-21-10)4-7-22(19,20)15(11)9-13(12)17/h8-10,14,18H,1-7H2
InChIKeyGXHATXODJPMCBU-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 59599312
8-fluoro-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232886
6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43382129
N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43382130
6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43382131
N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43382133
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
6-fluoro-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43440247
6-fluoro-1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43440248
N-ethyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440249
6-fluoro-1,1-dioxo-N-prop-2-enyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43440251
N-cyclohexyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440253

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 86799586) is 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCCC2CCCO2)c2cc(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GXHATXODJPMCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c16-12-8-11-14(18-5-3-10-2-1-6-21-10)4-7-22(19,20)15(11)9-13(12)17/h8-10,14,18H,1-7H2.
What are the key properties of 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 331.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 86799586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).