2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid

C15H17NO2S — CID 65480507

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid
SMILESN#CCC1(CSC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C15H17NO2S/c16-9-8-15(6-7-15)11-19-13(14(17)18)10-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2,(H,17,18)
InChIKeyQEJQMAFNNRQUCD-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.11
Rot. Bonds7

About 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid

2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 65480507) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid
PubChem CID65480507
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid
SMILESN#CCC1(CSC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C15H17NO2S/c16-9-8-15(6-7-15)11-19-13(14(17)18)10-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2,(H,17,18)
InChIKeyQEJQMAFNNRQUCD-UHFFFAOYSA-N
XLogP3.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
CID 65256453
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62890301
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile
CID 65492221
N-benzyl-2-[[1-(cyanomethyl)cyclopropyl]methylamino]acetamide
CID 65495607
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylpropanoic acid
CID 60794331
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid (CID 65480507) is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid is N#CCC1(CSC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is QEJQMAFNNRQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c16-9-8-15(6-7-15)11-19-13(14(17)18)10-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2,(H,17,18).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid?
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 65480507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).