methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate

C18H17NO2S — CID 86031473

IUPACmethyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(C(C)C#N)ccc1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-13(12-19)14-8-9-17(15(10-14)11-18(20)21-2)22-16-6-4-3-5-7-16/h3-10,13H,11H2,1-2H3
InChIKeyHNIMUSCTBMIUBJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate

methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate (PubChem CID 86031473) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
PubChem CID86031473
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Namemethyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(C(C)C#N)ccc1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-13(12-19)14-8-9-17(15(10-14)11-18(20)21-2)22-16-6-4-3-5-7-16/h3-10,13H,11H2,1-2H3
InChIKeyHNIMUSCTBMIUBJ-UHFFFAOYSA-N
XLogP4.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate?
The IUPAC name of methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate (CID 86031473) is methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate is COC(=O)Cc1cc(C(C)C#N)ccc1Sc1ccccc1.
What is the InChIKey of methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate?
The InChIKey is HNIMUSCTBMIUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13(12-19)14-8-9-17(15(10-14)11-18(20)21-2)22-16-6-4-3-5-7-16/h3-10,13H,11H2,1-2H3.
What are the key properties of methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate?
methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate has a molecular weight of 311.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate is sourced from PubChem (CID 86031473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).