4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

C19H21F2NO3S — CID 59599312

IUPAC4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESO=S1(=O)CCC(NCC(O)CCc2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C19H21F2NO3S/c20-14-9-13(10-15(21)11-14)5-6-16(23)12-22-18-7-8-26(24,25)19-4-2-1-3-17(18)19/h1-4,9-11,16,18,22-23H,5-8,12H2
InChIKeyHKSSTWLKLVTVFS-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.77
Rot. Bonds6

About 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol

4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (PubChem CID 59599312) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
PubChem CID59599312
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
SMILESO=S1(=O)CCC(NCC(O)CCc2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C19H21F2NO3S/c20-14-9-13(10-15(21)11-14)5-6-16(23)12-22-18-7-8-26(24,25)19-4-2-1-3-17(18)19/h1-4,9-11,16,18,22-23H,5-8,12H2
InChIKeyHKSSTWLKLVTVFS-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol (CID 59599312) is 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is O=S1(=O)CCC(NCC(O)CCc2cc(F)cc(F)c2)c2ccccc21.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
The InChIKey is HKSSTWLKLVTVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c20-14-9-13(10-15(21)11-14)5-6-16(23)12-22-18-7-8-26(24,25)19-4-2-1-3-17(18)19/h1-4,9-11,16,18,22-23H,5-8,12H2.
What are the key properties of 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol?
4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol has a molecular weight of 381.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).