ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate

C18H19NO5S2 — CID 72711063

IUPACethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H19NO5S2/c1-2-23-18(20)19-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(21,22)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H,19,20)
InChIKeyLJRIZWAWUQHHTF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.94
Rot. Bonds7

About ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate

ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate (PubChem CID 72711063) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
PubChem CID72711063
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Nameethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H19NO5S2/c1-2-23-18(20)19-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(21,22)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H,19,20)
InChIKeyLJRIZWAWUQHHTF-UHFFFAOYSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate 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 ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate (CID 72711063) is ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate is CCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The InChIKey is LJRIZWAWUQHHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-2-23-18(20)19-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(21,22)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H,19,20).
What are the key properties of ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate is sourced from PubChem (CID 72711063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).