benzyl (E)-3-amino-2-thiocyanatobut-2-enoate

C12H12N2O2S — CID 151562822

IUPACbenzyl (E)-3-amino-2-thiocyanatobut-2-enoate
SMILESC/C(N)=C(\SC#N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-9(14)11(17-8-13)12(15)16-7-10-5-3-2-4-6-10/h2-6H,7,14H2,1H3/b11-9+
InChIKeyQCUYBHQIYPIESZ-PKNBQFBNSA-N
MW248.31 g/mol
LogP2.13
Rot. Bonds4

About benzyl (E)-3-amino-2-thiocyanatobut-2-enoate

benzyl (E)-3-amino-2-thiocyanatobut-2-enoate (PubChem CID 151562822) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is benzyl (E)-3-amino-2-thiocyanatobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-amino-2-thiocyanatobut-2-enoate
PubChem CID151562822
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namebenzyl (E)-3-amino-2-thiocyanatobut-2-enoate
SMILESC/C(N)=C(\SC#N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-9(14)11(17-8-13)12(15)16-7-10-5-3-2-4-6-10/h2-6H,7,14H2,1H3/b11-9+
InChIKeyQCUYBHQIYPIESZ-PKNBQFBNSA-N
XLogP2.13
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-(acetyloxymethyl)buta-2,3-dienoate
CID 45379262
benzyl acetate
CID 8785
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-cyanoacetate
CID 560818
benzyl acetate;formonitrile
CID 175329925
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
benzyl 1-thiocyanatoethyl carbonate
CID 14026956
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-amino-2-thiocyanatobut-2-enoate?
The IUPAC name of benzyl (E)-3-amino-2-thiocyanatobut-2-enoate (CID 151562822) is benzyl (E)-3-amino-2-thiocyanatobut-2-enoate.
What is the SMILES notation for benzyl (E)-3-amino-2-thiocyanatobut-2-enoate?
The canonical SMILES for benzyl (E)-3-amino-2-thiocyanatobut-2-enoate is C/C(N)=C(\SC#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-amino-2-thiocyanatobut-2-enoate?
The InChIKey is QCUYBHQIYPIESZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9(14)11(17-8-13)12(15)16-7-10-5-3-2-4-6-10/h2-6H,7,14H2,1H3/b11-9+.
What are the key properties of benzyl (E)-3-amino-2-thiocyanatobut-2-enoate?
benzyl (E)-3-amino-2-thiocyanatobut-2-enoate has a molecular weight of 248.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-amino-2-thiocyanatobut-2-enoate is sourced from PubChem (CID 151562822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).