methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate

C19H18F3NO2S — CID 6515606

IUPACmethyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(\Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/b17-16-
InChIKeyBHFHGEDMDAJEIN-MSUUIHNZSA-N
MW381.42 g/mol
LogP5.29
Rot. Bonds6

About methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate

methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 6515606) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID6515606
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Namemethyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(\Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/b17-16-
InChIKeyBHFHGEDMDAJEIN-MSUUIHNZSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 6515606) is methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate is COC(=O)/C(=C(\Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BHFHGEDMDAJEIN-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/b17-16-.
What are the key properties of methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 381.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 6515606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).