4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol

C10H13NO4S — CID 3635149

IUPAC4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccccc2O)C1
InChIInChI=1S/C10H13NO4S/c12-9-4-2-1-3-7(9)11-8-5-16(14,15)6-10(8)13/h1-4,8,10-13H,5-6H2
InChIKeyODAGVBLMGXFRCD-UHFFFAOYSA-N
MW243.28 g/mol
LogP-0.04
Rot. Bonds2

About 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol

4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol (PubChem CID 3635149) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
PubChem CID3635149
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccccc2O)C1
InChIInChI=1S/C10H13NO4S/c12-9-4-2-1-3-7(9)11-8-5-16(14,15)6-10(8)13/h1-4,8,10-13H,5-6H2
InChIKeyODAGVBLMGXFRCD-UHFFFAOYSA-N
XLogP-0.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
4-(3-fluoro-2-iodoanilino)-1,1-dioxothiolan-3-ol
CID 114259861
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
(3S,4R)-4-(2-hydroxyanilino)oxolan-3-ol
CID 126846659
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
CID 60884246
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol (CID 3635149) is 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2ccccc2O)C1.
What is the InChIKey of 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is ODAGVBLMGXFRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-9-4-2-1-3-7(9)11-8-5-16(14,15)6-10(8)13/h1-4,8,10-13H,5-6H2.
What are the key properties of 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol?
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 243.28 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3635149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).