methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate

C14H17NO2S — CID 154118423

IUPACmethyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate
SMILESCCCCc1cc(C#N)ccc1SCC(=O)OC
InChIInChI=1S/C14H17NO2S/c1-3-4-5-12-8-11(9-15)6-7-13(12)18-10-14(16)17-2/h6-8H,3-5,10H2,1-2H3
InChIKeyNBAUXWIBKMUMJV-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate

methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate (PubChem CID 154118423) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate
PubChem CID154118423
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate
SMILESCCCCc1cc(C#N)ccc1SCC(=O)OC
InChIInChI=1S/C14H17NO2S/c1-3-4-5-12-8-11(9-15)6-7-13(12)18-10-14(16)17-2/h6-8H,3-5,10H2,1-2H3
InChIKeyNBAUXWIBKMUMJV-UHFFFAOYSA-N
XLogP3.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate (CID 154118423) is methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate is CCCCc1cc(C#N)ccc1SCC(=O)OC.
What is the InChIKey of methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate?
The InChIKey is NBAUXWIBKMUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-4-5-12-8-11(9-15)6-7-13(12)18-10-14(16)17-2/h6-8H,3-5,10H2,1-2H3.
What are the key properties of methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate?
methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate has a molecular weight of 263.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 154118423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).