1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate

C10H12O4S — CID 162409372

IUPAC1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC2COCCO2)s1
InChIInChI=1S/C10H12O4S/c1-7-2-3-8(15-7)10(11)14-9-6-12-4-5-13-9/h2-3,9H,4-6H2,1H3
InChIKeyMRFHQBKHKQYLBV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.59
Rot. Bonds2

About 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate

1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate (PubChem CID 162409372) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
PubChem CID162409372
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC2COCCO2)s1
InChIInChI=1S/C10H12O4S/c1-7-2-3-8(15-7)10(11)14-9-6-12-4-5-13-9/h2-3,9H,4-6H2,1H3
InChIKeyMRFHQBKHKQYLBV-UHFFFAOYSA-N
XLogP1.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,4-dioxan-2-yl 5-methylthiophene-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

Ethyl 2-thenoate
CID 76052
2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
Butyl 2-thenoate
CID 91997
5-(1,3-Dioxolan-2-yl)-2-thiophenecarboxaldehyde
CID 13527706
5-Diethoxymethyl-3-trifluoromethyl-thiophene-2-carboxylic acid methyl ester
CID 68226513
2-Thiophenecarboxylic acid, propyl ester
CID 573763
Tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
Butyl 5-methylthiophene-2-carboxylate
CID 268909
Methyl 5-methyl-2-thiophenecarboxylate
CID 580756
Ethyl 5-methyl-2-thiophenecarboxylate
CID 11019293
Methyl 5-ethylthiophene-2-carboxylate
CID 13356127
2,5-Diethyl 2,5-thiophenedicarboxylate
CID 14993195

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate?
The IUPAC name of 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate (CID 162409372) is 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate?
The canonical SMILES for 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OC2COCCO2)s1.
What is the InChIKey of 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate?
The InChIKey is MRFHQBKHKQYLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7-2-3-8(15-7)10(11)14-9-6-12-4-5-13-9/h2-3,9H,4-6H2,1H3.
What are the key properties of 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate?
1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 162409372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).