2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate

C8H11NO2S — CID 134537634

IUPAC2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)N=C=S
InChIInChI=1S/C8H11NO2S/c1-6(2)7(10)11-8(3,4)9-5-12/h1H2,2-4H3
InChIKeyZJOAAZMXZUCYGE-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.94
Rot. Bonds3

About 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate

2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate (PubChem CID 134537634) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate
PubChem CID134537634
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)N=C=S
InChIInChI=1S/C8H11NO2S/c1-6(2)7(10)11-8(3,4)9-5-12/h1H2,2-4H3
InChIKeyZJOAAZMXZUCYGE-UHFFFAOYSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.94
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

2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
2-methylpent-3-yn-2-yl 2-methylprop-2-enoate
CID 164803611
1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate
CID 91322231
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
[1-(2-methylprop-2-enoyloxy)-1-oxophosphaniumylethyl]-oxophosphanium
CID 151778354
(1,2-dimethoxy-2-methyl-1-silylpropyl) 2-methylprop-2-enoate
CID 174362709
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
methyl-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-oxophosphanium
CID 59049083

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate (CID 134537634) is 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)N=C=S.
What is the InChIKey of 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate?
The InChIKey is ZJOAAZMXZUCYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-6(2)7(10)11-8(3,4)9-5-12/h1H2,2-4H3.
What are the key properties of 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate?
2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate has a molecular weight of 185.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 134537634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).