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

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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).