2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane

C21H28O3S2 — CID 156746904

IUPAC2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane
SMILESCC(C)C(C)c1ccc(OCC(CSc2ccsc2)OCC2CO2)cc1
InChIInChI=1S/C21H28O3S2/c1-15(2)16(3)17-4-6-18(7-5-17)22-12-20(24-11-19-10-23-19)13-26-21-8-9-25-14-21/h4-9,14-16,19-20H,10-13H2,1-3H3
InChIKeyMLKCLKZYRADRMJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.46
Rot. Bonds11

About 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane

2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane (PubChem CID 156746904) has the molecular formula C21H28O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane
PubChem CID156746904
Molecular FormulaC21H28O3S2
Molecular Weight392.59 g/mol
Exact Mass392.15
IUPAC Name2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane
SMILESCC(C)C(C)c1ccc(OCC(CSc2ccsc2)OCC2CO2)cc1
InChIInChI=1S/C21H28O3S2/c1-15(2)16(3)17-4-6-18(7-5-17)22-12-20(24-11-19-10-23-19)13-26-21-8-9-25-14-21/h4-9,14-16,19-20H,10-13H2,1-3H3
InChIKeyMLKCLKZYRADRMJ-UHFFFAOYSA-N
XLogP5.46
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]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-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane (CID 156746904) is 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane is CC(C)C(C)c1ccc(OCC(CSc2ccsc2)OCC2CO2)cc1.
What is the InChIKey of 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane?
The InChIKey is MLKCLKZYRADRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S2/c1-15(2)16(3)17-4-6-18(7-5-17)22-12-20(24-11-19-10-23-19)13-26-21-8-9-25-14-21/h4-9,14-16,19-20H,10-13H2,1-3H3.
What are the key properties of 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane?
2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane has a molecular weight of 392.59 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(3-methylbutan-2-yl)phenoxy]-3-thiophen-3-ylsulfanylpropan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 156746904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).