4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline

C15H15NO3S2 — CID 54669762

IUPAC4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C15H15NO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10,16H2
InChIKeyAGULWCWMDMKUSF-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.95
Rot. Bonds5

About 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline (PubChem CID 54669762) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
PubChem CID54669762
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C15H15NO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10,16H2
InChIKeyAGULWCWMDMKUSF-UHFFFAOYSA-N
XLogP2.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline (CID 54669762) is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline.
What is the SMILES notation for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The canonical SMILES for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline is Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The InChIKey is AGULWCWMDMKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10,16H2.
What are the key properties of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline has a molecular weight of 321.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline is sourced from PubChem (CID 54669762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).