[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate

C12H13NO2S — CID 71987584

IUPAC[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC1(CC#N)CC1
InChIInChI=1S/C12H13NO2S/c1-9-2-7-16-10(9)11(14)15-8-12(3-4-12)5-6-13/h2,7H,3-5,8H2,1H3
InChIKeyRCJIOLCOHZUZGY-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.91
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate

[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate (PubChem CID 71987584) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate
PubChem CID71987584
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC1(CC#N)CC1
InChIInChI=1S/C12H13NO2S/c1-9-2-7-16-10(9)11(14)15-8-12(3-4-12)5-6-13/h2,7H,3-5,8H2,1H3
InChIKeyRCJIOLCOHZUZGY-UHFFFAOYSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate (CID 71987584) is [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate?
The InChIKey is RCJIOLCOHZUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-2-7-16-10(9)11(14)15-8-12(3-4-12)5-6-13/h2,7H,3-5,8H2,1H3.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate?
[1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 71987584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).