3-(2-aminophenyl)-1,1-dioxothiolan-3-ol

C10H13NO3S — CID 105484641

IUPAC3-(2-aminophenyl)-1,1-dioxothiolan-3-ol
SMILESNc1ccccc1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c11-9-4-2-1-3-8(9)10(12)5-6-15(13,14)7-10/h1-4,12H,5-7,11H2
InChIKeyDRUFKEOOKMWQIB-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.27
Rot. Bonds1

About 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol

3-(2-aminophenyl)-1,1-dioxothiolan-3-ol (PubChem CID 105484641) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(2-aminophenyl)-1,1-dioxothiolan-3-ol
PubChem CID105484641
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(2-aminophenyl)-1,1-dioxothiolan-3-ol
SMILESNc1ccccc1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c11-9-4-2-1-3-8(9)10(12)5-6-15(13,14)7-10/h1-4,12H,5-7,11H2
InChIKeyDRUFKEOOKMWQIB-UHFFFAOYSA-N
XLogP0.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol
CID 104658539
3-(4-methyl-3-pyridinyl)-1,1-dioxothiolan-3-ol
CID 66271369
3-(2,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63162720
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63163023
2-[1-(difluoromethyl)cyclopentyl]aniline
CID 84723299
2-[1-(aminomethyl)cyclopropyl]aniline
CID 82275316
[1-(2-aminophenyl)cyclopentyl]methanethiol
CID 115025519
2-[1-[1-(2-aminophenyl)cyclohexyl]sulfonylcyclohexyl]aniline
CID 154315491
2-[1-(difluoromethyl)cyclopropyl]aniline
CID 84718752
3-(4-cyclopropyloxyphenyl)-1,1-dioxothiolan-3-ol
CID 114518494
3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol
CID 107559494

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol (CID 105484641) is 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol is Nc1ccccc1C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol?
The InChIKey is DRUFKEOOKMWQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-9-4-2-1-3-8(9)10(12)5-6-15(13,14)7-10/h1-4,12H,5-7,11H2.
What are the key properties of 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol?
3-(2-aminophenyl)-1,1-dioxothiolan-3-ol has a molecular weight of 227.28 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 105484641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).