[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate

C13H13NO3S — CID 11708720

IUPAC[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCSC#N)cc1
InChIInChI=1S/C13H13NO3S/c1-10(2)13(15)17-12-5-3-11(4-6-12)16-7-8-18-9-14/h3-6H,1,7-8H2,2H3
InChIKeyVRGFTLWGEYIIRW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.76
Rot. Bonds6

About [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate

[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate (PubChem CID 11708720) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate
PubChem CID11708720
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCSC#N)cc1
InChIInChI=1S/C13H13NO3S/c1-10(2)13(15)17-12-5-3-11(4-6-12)16-7-8-18-9-14/h3-6H,1,7-8H2,2H3
InChIKeyVRGFTLWGEYIIRW-UHFFFAOYSA-N
XLogP2.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947

Frequently Asked Questions

What is the IUPAC name of [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate (CID 11708720) is [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OCCSC#N)cc1.
What is the InChIKey of [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is VRGFTLWGEYIIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10(2)13(15)17-12-5-3-11(4-6-12)16-7-8-18-9-14/h3-6H,1,7-8H2,2H3.
What are the key properties of [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate?
[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 263.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 11708720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).