2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate

C10H14O3S2 — CID 107018469

IUPAC2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(S)cs1
InChIInChI=1S/C10H14O3S2/c1-7(2)12-3-4-13-10(11)9-5-8(14)6-15-9/h5-7,14H,3-4H2,1-2H3
InChIKeyNYBOOFXSQFNWRV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.62
Rot. Bonds5

About 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate

2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate (PubChem CID 107018469) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate
PubChem CID107018469
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(S)cs1
InChIInChI=1S/C10H14O3S2/c1-7(2)12-3-4-13-10(11)9-5-8(14)6-15-9/h5-7,14H,3-4H2,1-2H3
InChIKeyNYBOOFXSQFNWRV-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate 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

butan-2-yl 4-sulfanylthiophene-2-carboxylate
CID 107018189
2-propan-2-yloxyethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721282
N-(2-methylpentan-3-yl)-4-sulfanylthiophene-2-carboxamide
CID 107025092
2-propan-2-yloxyethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818645
oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
CID 107018742
2-propan-2-yloxyethyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65382693
N-(1-hydroxy-3-methylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107032032
N-(1-cyclopropylethyl)-4-sulfanylthiophene-2-carboxamide
CID 107022853
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
N-ethyl-N-propan-2-yl-4-sulfanylthiophene-2-carboxamide
CID 107022373
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
CID 60705355
N-(4-methylsulfanylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107035311

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate (CID 107018469) is 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate is CC(C)OCCOC(=O)c1cc(S)cs1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate?
The InChIKey is NYBOOFXSQFNWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-7(2)12-3-4-13-10(11)9-5-8(14)6-15-9/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate?
2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 107018469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).