methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate

C12H10ClNO2S — CID 71461869

IUPACmethyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC#N
InChIInChI=1S/C12H10ClNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-6H,7H2,1H3/b10-6+
InChIKeyVVAFPRBYQSUQES-UXBLZVDNSA-N
MW267.74 g/mol
LogP3.11
Rot. Bonds4

About methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate

methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 71461869) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID71461869
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Namemethyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC#N
InChIInChI=1S/C12H10ClNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-6H,7H2,1H3/b10-6+
InChIKeyVVAFPRBYQSUQES-UXBLZVDNSA-N
XLogP3.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate (CID 71461869) is methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1Cl)CSC#N.
What is the InChIKey of methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is VVAFPRBYQSUQES-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-6H,7H2,1H3/b10-6+.
What are the key properties of methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
methyl (Z)-3-(2-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 267.74 g/mol, XLogP of 3.11, 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-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 71461869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).