4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol

C10H11BrFNO3S — CID 60885079

IUPAC4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C10H11BrFNO3S/c11-6-1-2-8(7(12)3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2
InChIKeyPTGZHMDQEMBQNX-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.16
Rot. Bonds2

About 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol

4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 60885079) has the molecular formula C10H11BrFNO3S and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
PubChem CID60885079
Molecular FormulaC10H11BrFNO3S
Molecular Weight324.17 g/mol
Exact Mass322.96
IUPAC Name4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C10H11BrFNO3S/c11-6-1-2-8(7(12)3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2
InChIKeyPTGZHMDQEMBQNX-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
4-(4-bromo-2-fluoroanilino)oxolan-3-ol
CID 60898846
2-(4-bromo-2-fluoroanilino)cycloheptan-1-ol
CID 60898844
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
4-(3-fluoro-2-iodoanilino)-1,1-dioxothiolan-3-ol
CID 114259861
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 83079482
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
N-(4-bromo-2-fluorophenyl)piperidin-4-amine
CID 61016241
3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide
CID 16870362
N-(4-bromo-2-fluorophenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006949

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol (CID 60885079) is 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2ccc(Br)cc2F)C1.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is PTGZHMDQEMBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3S/c11-6-1-2-8(7(12)3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2.
What are the key properties of 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol?
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 324.17 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60885079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).