methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate

C12H9Cl2NO2S — CID 24808775

IUPACmethyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)CSC#N
InChIInChI=1S/C12H9Cl2NO2S/c1-17-12(16)9(6-18-7-15)4-8-2-3-10(13)5-11(8)14/h2-5H,6H2,1H3/b9-4+
InChIKeyKKQITGNBVNRRLL-RUDMXATFSA-N
MW302.18 g/mol
LogP3.76
Rot. Bonds4

About methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate

methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 24808775) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID24808775
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Namemethyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)CSC#N
InChIInChI=1S/C12H9Cl2NO2S/c1-17-12(16)9(6-18-7-15)4-8-2-3-10(13)5-11(8)14/h2-5H,6H2,1H3/b9-4+
InChIKeyKKQITGNBVNRRLL-RUDMXATFSA-N
XLogP3.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (Z)-3-(4-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71454711
methyl (2E)-3-(2,4-dichlorophenyl)-2-propenoate
CID 5314285
Ethyl (2E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 5706328
Ethyl 2-cyano-3-(2,4-dichlorophenyl)acrylate
CID 768575
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate;hydrobromide
CID 71452957
methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71461869
Propyl 3-(2,4-dichlorophenyl)acrylate
CID 76309125
methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138972857
Methyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
CID 709862
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-(2-chlorophenyl)prop-2-enoate
CID 71452958
Methyl (2Z)-2-cyano-3-(2,4-dichlorophenyl)acrylate
CID 2732075
Ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
CID 3103266

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate (CID 24808775) is methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Cl)cc1Cl)CSC#N.
What is the InChIKey of methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is KKQITGNBVNRRLL-RUDMXATFSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-17-12(16)9(6-18-7-15)4-8-2-3-10(13)5-11(8)14/h2-5H,6H2,1H3/b9-4+.
What are the key properties of methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 302.18 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2,4-dichlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 24808775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).