4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

C13H18FNO3S — CID 64911146

IUPAC4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCC(O)CCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-9(16)4-6-15-12-5-7-19(17,18)13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3
InChIKeyPPTWJSMGMHJILU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds4

About 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (PubChem CID 64911146) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
PubChem CID64911146
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESCC(O)CCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-9(16)4-6-15-12-5-7-19(17,18)13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3
InChIKeyPPTWJSMGMHJILU-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The IUPAC name of 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (CID 64911146) is 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.
What is the SMILES notation for 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The canonical SMILES for 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is CC(O)CCNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The InChIKey is PPTWJSMGMHJILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(16)4-6-15-12-5-7-19(17,18)13-3-2-10(14)8-11(12)13/h2-3,8-9,12,15-16H,4-7H2,1H3.
What are the key properties of 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol has a molecular weight of 287.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is sourced from PubChem (CID 64911146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).