2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol

C15H15NO4S2 — CID 54757202

IUPAC2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
SMILESNc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
InChIInChI=1S/C15H15NO4S2/c16-14-6-3-11(7-15(14)17)20-10-1-4-13(5-2-10)22(18,19)9-12-8-21-12/h1-7,12,17H,8-9,16H2
InChIKeyFANDWSFYLCHFFT-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol

2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol (PubChem CID 54757202) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
PubChem CID54757202
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
SMILESNc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
InChIInChI=1S/C15H15NO4S2/c16-14-6-3-11(7-15(14)17)20-10-1-4-13(5-2-10)22(18,19)9-12-8-21-12/h1-7,12,17H,8-9,16H2
InChIKeyFANDWSFYLCHFFT-UHFFFAOYSA-N
XLogP2.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol (CID 54757202) is 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol is Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O.
What is the InChIKey of 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
The InChIKey is FANDWSFYLCHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c16-14-6-3-11(7-15(14)17)20-10-1-4-13(5-2-10)22(18,19)9-12-8-21-12/h1-7,12,17H,8-9,16H2.
What are the key properties of 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol?
2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol has a molecular weight of 337.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol is sourced from PubChem (CID 54757202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).