tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate

C14H17NO2S — CID 143118260

IUPACtert-butyl 2-(4-cyanophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO2S/c1-10(13(16)17-14(2,3)4)18-12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3
InChIKeyCNNMDGAEKIYVMV-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate

tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate (PubChem CID 143118260) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyanophenyl)sulfanylpropanoate
PubChem CID143118260
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nametert-butyl 2-(4-cyanophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO2S/c1-10(13(16)17-14(2,3)4)18-12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3
InChIKeyCNNMDGAEKIYVMV-UHFFFAOYSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Cyano-5-methoxycarbonylmethylsulfanyl-phenylsulfanyl)-acetic acid methyl ester
CID 728891
2-[(4-Cyanophenyl)sulfanyl]acetic acid
CID 23422874
Methyl ({2-cyano-3,5-bis[(2-methoxy-2-oxoethyl)thio]phenyl}thio)acetate
CID 3242625
Methyl 3-[(4-cyanophenyl)sulfanyl]propanoate
CID 43408292
ethyl (2E)-2-cyano-3-[4-(methylthio)phenyl]acrylate
CID 5716713
3-[(4-Cyanophenyl)sulfanyl]propanoic acid
CID 22666602
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
Methyl 2-(2-cyanophenyl)sulfanyl-2-fluoroacetate
CID 135016592
tert-Butyl 3-(4-methylbenzene-1-sulfinyl)propanoate
CID 16087850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate (CID 143118260) is tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate is CC(Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate?
The InChIKey is CNNMDGAEKIYVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(13(16)17-14(2,3)4)18-12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3.
What are the key properties of tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate?
tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate has a molecular weight of 263.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate is sourced from PubChem (CID 143118260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).