propyl 2-isothiocyanatoprop-2-enoate

C7H9NO2S — CID 174773389

IUPACpropyl 2-isothiocyanatoprop-2-enoate
SMILESC=C(N=C=S)C(=O)OCCC
InChIInChI=1S/C7H9NO2S/c1-3-4-10-7(9)6(2)8-5-11/h2-4H2,1H3
InChIKeyOLAXFWVTYFZVPR-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.56
Rot. Bonds4

About propyl 2-isothiocyanatoprop-2-enoate

propyl 2-isothiocyanatoprop-2-enoate (PubChem CID 174773389) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is propyl 2-isothiocyanatoprop-2-enoate.

Molecular Properties

Compound Namepropyl 2-isothiocyanatoprop-2-enoate
PubChem CID174773389
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Namepropyl 2-isothiocyanatoprop-2-enoate
SMILESC=C(N=C=S)C(=O)OCCC
InChIInChI=1S/C7H9NO2S/c1-3-4-10-7(9)6(2)8-5-11/h2-4H2,1H3
InChIKeyOLAXFWVTYFZVPR-UHFFFAOYSA-N
XLogP1.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.56
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

propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
propyl 2-bromoprop-2-enoate
CID 71576373
propyl 2-silylprop-2-enoate
CID 173152802
azane;propyl 2-methylprop-2-enoate
CID 172812841
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 2-cyclopentylprop-2-enoate
CID 174733277
propyl 2-pyrrolidin-1-ylprop-2-enoate
CID 146541157
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
methyl 2-isothiocyanato-2-oxoacetate
CID 11019000
propyl 2-hydroxyiminopropanoate
CID 139796274

Frequently Asked Questions

What is the IUPAC name of propyl 2-isothiocyanatoprop-2-enoate?
The IUPAC name of propyl 2-isothiocyanatoprop-2-enoate (CID 174773389) is propyl 2-isothiocyanatoprop-2-enoate.
What is the SMILES notation for propyl 2-isothiocyanatoprop-2-enoate?
The canonical SMILES for propyl 2-isothiocyanatoprop-2-enoate is C=C(N=C=S)C(=O)OCCC.
What is the InChIKey of propyl 2-isothiocyanatoprop-2-enoate?
The InChIKey is OLAXFWVTYFZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-4-10-7(9)6(2)8-5-11/h2-4H2,1H3.
What are the key properties of propyl 2-isothiocyanatoprop-2-enoate?
propyl 2-isothiocyanatoprop-2-enoate has a molecular weight of 171.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-isothiocyanatoprop-2-enoate is sourced from PubChem (CID 174773389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).