(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate

C17H15NO2S — CID 7806604

IUPAC(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-13(21-16-5-3-2-4-6-16)17(19)20-12-15-9-7-14(11-18)8-10-15/h2-10,13H,12H2,1H3/t13-/m0/s1
InChIKeySAUYBAQCJVQQOD-ZDUSSCGKSA-N
MW297.38 g/mol
LogP3.78
Rot. Bonds5

About (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate

(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806604) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
PubChem CID7806604
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2S/c1-13(21-16-5-3-2-4-6-16)17(19)20-12-15-9-7-14(11-18)8-10-15/h2-10,13H,12H2,1H3/t13-/m0/s1
InChIKeySAUYBAQCJVQQOD-ZDUSSCGKSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
(4-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18207158
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate (CID 7806604) is (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate?
The InChIKey is SAUYBAQCJVQQOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-13(21-16-5-3-2-4-6-16)17(19)20-12-15-9-7-14(11-18)8-10-15/h2-10,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate?
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate has a molecular weight of 297.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).