[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine

C16H17NO3S2 — CID 91844721

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17NO3S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15H,9-11,17H2
InChIKeyGRRDUDJQILRRES-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.83
Rot. Bonds6

About [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine (PubChem CID 91844721) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine
PubChem CID91844721
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17NO3S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15H,9-11,17H2
InChIKeyGRRDUDJQILRRES-UHFFFAOYSA-N
XLogP2.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-4-propoxybenzenesulfonamide
CID 1870954
4-methoxy-N-(4-methoxybenzyl)benzenesulfonamide
CID 741350
[4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine;hydrochloride
CID 132285189
CID 145971595
CID 145971595
[4-[4-[[(2S)-thiiran-2-yl]methylsulfonyl]phenoxy]phenyl]methanamine;hydrochloride
CID 137701229
(R)-ND-336
CID 118335773
[4-[2-[2-[4-(Diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine
CID 86574316
CID 118335689
CID 118335689
N-benzyl-4-ethoxybenzene-1-sulfonamide
CID 788394
N-Benzyl-2-(4-methoxybenzene-1-sulfonyl)ethan-1-amine--hydrogen chloride (1/1)
CID 49339
(R)-N-[(1S,2R)-2-(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 135054897
(R)-N-[(1S,2S)-2-(benzenesulfonyl)-2-fluoro-1-(4-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 135054898

Frequently Asked Questions

What is the IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine (CID 91844721) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine is NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine?
The InChIKey is GRRDUDJQILRRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15/h1-8,15H,9-11,17H2.
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine has a molecular weight of 335.45 g/mol, XLogP of 2.83, 6 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]phenyl]methanamine is sourced from PubChem (CID 91844721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).