(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate

C13H15NO3S — CID 75500492

IUPAC(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC1(C#N)CCOCC1
InChIInChI=1S/C13H15NO3S/c1-10-2-7-18-11(10)12(15)17-9-13(8-14)3-5-16-6-4-13/h2,7H,3-6,9H2,1H3
InChIKeyYYXXPJUQDWRAQA-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.53
Rot. Bonds3

About (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate

(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 75500492) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate
PubChem CID75500492
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC1(C#N)CCOCC1
InChIInChI=1S/C13H15NO3S/c1-10-2-7-18-11(10)12(15)17-9-13(8-14)3-5-16-6-4-13/h2,7H,3-6,9H2,1H3
InChIKeyYYXXPJUQDWRAQA-UHFFFAOYSA-N
XLogP2.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
CID 18536976
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
Ethyl 2-methylthiophene-3-carboxylate
CID 10464736
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Methyl 3-ethenylthiophene-2-carboxylate
CID 57776856
Ethyl 5-cyano-3-methylthiophene-2-carboxylate
CID 59179684
(4-Cyanophenyl)methyl 3-methylthiophene-2-carboxylate
CID 2375912
3-(4-Cyanophenyl)prop-2-ynyl thiophene-2-carboxylate
CID 2822721
Ethyl 2-propan-2-ylthiophene-3-carboxylate
CID 10081452
2,3-Diethyl 2,3-thiophenedicarboxylate
CID 12197669
Ethyl 3-ethylthiophene-2-carboxylate
CID 14710233

Frequently Asked Questions

What is the IUPAC name of (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate (CID 75500492) is (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC1(C#N)CCOCC1.
What is the InChIKey of (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is YYXXPJUQDWRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-2-7-18-11(10)12(15)17-9-13(8-14)3-5-16-6-4-13/h2,7H,3-6,9H2,1H3.
What are the key properties of (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate?
(4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanooxan-4-yl)methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 75500492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).