3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione

C11H11NO3S — CID 134972621

IUPAC3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione
SMILESNc1ccccc1SCC1CC(=O)OC1=O
InChIInChI=1S/C11H11NO3S/c12-8-3-1-2-4-9(8)16-6-7-5-10(13)15-11(7)14/h1-4,7H,5-6,12H2
InChIKeyAIEGYWKFZWDSLA-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.45
Rot. Bonds3

About 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione

3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione (PubChem CID 134972621) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione
PubChem CID134972621
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione
SMILESNc1ccccc1SCC1CC(=O)OC1=O
InChIInChI=1S/C11H11NO3S/c12-8-3-1-2-4-9(8)16-6-7-5-10(13)15-11(7)14/h1-4,7H,5-6,12H2
InChIKeyAIEGYWKFZWDSLA-UHFFFAOYSA-N
XLogP1.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione?
The IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione (CID 134972621) is 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione is Nc1ccccc1SCC1CC(=O)OC1=O.
What is the InChIKey of 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione?
The InChIKey is AIEGYWKFZWDSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c12-8-3-1-2-4-9(8)16-6-7-5-10(13)15-11(7)14/h1-4,7H,5-6,12H2.
What are the key properties of 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione?
3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione has a molecular weight of 237.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)sulfanylmethyl]oxolane-2,5-dione is sourced from PubChem (CID 134972621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).