3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

C17H21FN2O2S2 — CID 91230665

IUPAC3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCC(CCN)C1Sc2ccccc2N(c2ccc(F)cc2)S1(O)O
InChIInChI=1S/C17H21FN2O2S2/c1-12(10-11-19)17-23-16-5-3-2-4-15(16)20(24(17,21)22)14-8-6-13(18)7-9-14/h2-9,12,17,21-22H,10-11,19H2,1H3
InChIKeyBCCSEZKPFHEKPX-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.05
Rot. Bonds4

About 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine

3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (PubChem CID 91230665) has the molecular formula C17H21FN2O2S2 and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
PubChem CID91230665
Molecular FormulaC17H21FN2O2S2
Molecular Weight368.50 g/mol
Exact Mass368.10
IUPAC Name3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
SMILESCC(CCN)C1Sc2ccccc2N(c2ccc(F)cc2)S1(O)O
InChIInChI=1S/C17H21FN2O2S2/c1-12(10-11-19)17-23-16-5-3-2-4-15(16)20(24(17,21)22)14-8-6-13(18)7-9-14/h2-9,12,17,21-22H,10-11,19H2,1H3
InChIKeyBCCSEZKPFHEKPX-UHFFFAOYSA-N
XLogP5.05
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine (CID 91230665) is 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is CC(CCN)C1Sc2ccccc2N(c2ccc(F)cc2)S1(O)O.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
The InChIKey is BCCSEZKPFHEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S2/c1-12(10-11-19)17-23-16-5-3-2-4-15(16)20(24(17,21)22)14-8-6-13(18)7-9-14/h2-9,12,17,21-22H,10-11,19H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine?
3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine has a molecular weight of 368.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine is sourced from PubChem (CID 91230665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).