ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate

C13H16N2O2S — CID 159383508

IUPACethyl 3-amino-4-phenyl-2-thiocyanatobutanoate
SMILESCCOC(=O)C(SC#N)C(N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2S/c1-2-17-13(16)12(18-9-14)11(15)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3
InChIKeyLLEYHBCRXKFHKC-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.70
Rot. Bonds6

About ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate

ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate (PubChem CID 159383508) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-phenyl-2-thiocyanatobutanoate
PubChem CID159383508
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 3-amino-4-phenyl-2-thiocyanatobutanoate
SMILESCCOC(=O)C(SC#N)C(N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2S/c1-2-17-13(16)12(18-9-14)11(15)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3
InChIKeyLLEYHBCRXKFHKC-UHFFFAOYSA-N
XLogP1.70
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate?
The IUPAC name of ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate (CID 159383508) is ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate.
What is the SMILES notation for ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate?
The canonical SMILES for ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate is CCOC(=O)C(SC#N)C(N)Cc1ccccc1.
What is the InChIKey of ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate?
The InChIKey is LLEYHBCRXKFHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-17-13(16)12(18-9-14)11(15)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3.
What are the key properties of ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate?
ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate has a molecular weight of 264.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate is sourced from PubChem (CID 159383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).