methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

C17H22F3NO2S — CID 5377894

IUPACmethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(N/C(SC(C)(C)C)=C(\C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3/b14-13-
InChIKeyAMORTQAJLDOVOW-YPKPFQOOSA-N
MW361.43 g/mol
LogP5.14
Rot. Bonds5

About methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 5377894) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID5377894
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Namemethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(N/C(SC(C)(C)C)=C(\C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3/b14-13-
InChIKeyAMORTQAJLDOVOW-YPKPFQOOSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.14
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-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 5377894) is methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is CCc1ccc(N/C(SC(C)(C)C)=C(\C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AMORTQAJLDOVOW-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3/b14-13-.
What are the key properties of methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 361.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 5377894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).