2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane

C16H16NO3S- — CID 57044530

IUPAC2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane
SMILESO=S([O-])N(CCc1ccccc1)c1ccc(C2CO2)cc1
InChIInChI=1S/C16H17NO3S/c18-21(19)17(11-10-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-12-20-16/h1-9,16H,10-12H2,(H,18,19)/p-1
InChIKeyURFYLGMAYKNABI-UHFFFAOYSA-M
MW302.38 g/mol
LogP2.60
Rot. Bonds6

About 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane

2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane (PubChem CID 57044530) has the molecular formula C16H16NO3S- and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane
PubChem CID57044530
Molecular FormulaC16H16NO3S-
Molecular Weight302.38 g/mol
Exact Mass302.09
IUPAC Name2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane
SMILESO=S([O-])N(CCc1ccccc1)c1ccc(C2CO2)cc1
InChIInChI=1S/C16H17NO3S/c18-21(19)17(11-10-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-12-20-16/h1-9,16H,10-12H2,(H,18,19)/p-1
InChIKeyURFYLGMAYKNABI-UHFFFAOYSA-M
XLogP2.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane?
The IUPAC name of 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane (CID 57044530) is 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane.
What is the SMILES notation for 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane?
The canonical SMILES for 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane is O=S([O-])N(CCc1ccccc1)c1ccc(C2CO2)cc1.
What is the InChIKey of 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane?
The InChIKey is URFYLGMAYKNABI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO3S/c18-21(19)17(11-10-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-12-20-16/h1-9,16H,10-12H2,(H,18,19)/p-1.
What are the key properties of 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane?
2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane has a molecular weight of 302.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane is sourced from PubChem (CID 57044530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).