methyl 3-(2-isothiocyanatophenyl)prop-2-enoate

C11H9NO2S — CID 85423919

IUPACmethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1N=C=S
InChIInChI=1S/C11H9NO2S/c1-14-11(13)7-6-9-4-2-3-5-10(9)12-8-15/h2-7H,1H3
InChIKeyJHALWDLDZPSVDN-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.61
Rot. Bonds3

About methyl 3-(2-isothiocyanatophenyl)prop-2-enoate

methyl 3-(2-isothiocyanatophenyl)prop-2-enoate (PubChem CID 85423919) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 3-(2-isothiocyanatophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
PubChem CID85423919
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Namemethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1N=C=S
InChIInChI=1S/C11H9NO2S/c1-14-11(13)7-6-9-4-2-3-5-10(9)12-8-15/h2-7H,1H3
InChIKeyJHALWDLDZPSVDN-UHFFFAOYSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 169480338
methyl 3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
CID 73080445
3-(2-isothiocyanatophenyl)prop-2-enamide
CID 169481771
methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
CID 90028431
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
CID 12066527
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-isothiocyanatophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-isothiocyanatophenyl)prop-2-enoate (CID 85423919) is methyl 3-(2-isothiocyanatophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-isothiocyanatophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-isothiocyanatophenyl)prop-2-enoate is COC(=O)C=Cc1ccccc1N=C=S.
What is the InChIKey of methyl 3-(2-isothiocyanatophenyl)prop-2-enoate?
The InChIKey is JHALWDLDZPSVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-14-11(13)7-6-9-4-2-3-5-10(9)12-8-15/h2-7H,1H3.
What are the key properties of methyl 3-(2-isothiocyanatophenyl)prop-2-enoate?
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate has a molecular weight of 219.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-isothiocyanatophenyl)prop-2-enoate is sourced from PubChem (CID 85423919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).