4-[(1,1-dioxothietan-3-yl)methoxy]aniline

C10H13NO3S — CID 84691275

IUPAC4-[(1,1-dioxothietan-3-yl)methoxy]aniline
SMILESNc1ccc(OCC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C10H13NO3S/c11-9-1-3-10(4-2-9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyPTEKWMWXUBJPNF-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.69
Rot. Bonds3

About 4-[(1,1-dioxothietan-3-yl)methoxy]aniline

4-[(1,1-dioxothietan-3-yl)methoxy]aniline (PubChem CID 84691275) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(1,1-dioxothietan-3-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(1,1-dioxothietan-3-yl)methoxy]aniline
PubChem CID84691275
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-[(1,1-dioxothietan-3-yl)methoxy]aniline
SMILESNc1ccc(OCC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C10H13NO3S/c11-9-1-3-10(4-2-9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyPTEKWMWXUBJPNF-UHFFFAOYSA-N
XLogP0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The IUPAC name of 4-[(1,1-dioxothietan-3-yl)methoxy]aniline (CID 84691275) is 4-[(1,1-dioxothietan-3-yl)methoxy]aniline.
What is the SMILES notation for 4-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The canonical SMILES for 4-[(1,1-dioxothietan-3-yl)methoxy]aniline is Nc1ccc(OCC2CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The InChIKey is PTEKWMWXUBJPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-9-1-3-10(4-2-9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2.
What are the key properties of 4-[(1,1-dioxothietan-3-yl)methoxy]aniline?
4-[(1,1-dioxothietan-3-yl)methoxy]aniline has a molecular weight of 227.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothietan-3-yl)methoxy]aniline is sourced from PubChem (CID 84691275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).