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

C12H10ClF3O2S — CID 138972857

IUPACmethyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC(F)(F)F
InChIInChI=1S/C12H10ClF3O2S/c1-18-11(17)9(7-19-12(14,15)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3/b9-6+
InChIKeyJBINULSCHGVOST-RMKNXTFCSA-N
MW310.72 g/mol
LogP4.15
Rot. Bonds4

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

methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 138972857) has the molecular formula C12H10ClF3O2S and a molecular weight of 310.72 g/mol. Its IUPAC name is methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID138972857
Molecular FormulaC12H10ClF3O2S
Molecular Weight310.72 g/mol
Exact Mass310.00
IUPAC Namemethyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Cl)CSC(F)(F)F
InChIInChI=1S/C12H10ClF3O2S/c1-18-11(17)9(7-19-12(14,15)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3/b9-6+
InChIKeyJBINULSCHGVOST-RMKNXTFCSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 138972857) is methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1Cl)CSC(F)(F)F.
What is the InChIKey of methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is JBINULSCHGVOST-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10ClF3O2S/c1-18-11(17)9(7-19-12(14,15)16)6-8-4-2-3-5-10(8)13/h2-6H,7H2,1H3/b9-6+.
What are the key properties of methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 310.72 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-chlorophenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 138972857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).