methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate

C7H10F3NO2S — CID 132500231

IUPACmethyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)SC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-11(2)4-5(6(12)13-3)14-7(8,9)10/h4H,1-3H3/b5-4-
InChIKeyRKFVYKVZLUQIKT-PLNGDYQASA-N
MW229.22 g/mol
LogP1.82
Rot. Bonds3

About methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate

methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate (PubChem CID 132500231) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate
PubChem CID132500231
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Namemethyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)SC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-11(2)4-5(6(12)13-3)14-7(8,9)10/h4H,1-3H3/b5-4-
InChIKeyRKFVYKVZLUQIKT-PLNGDYQASA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate
CID 122232586
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate
CID 100981050
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate (CID 132500231) is methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate is COC(=O)/C(=C/N(C)C)SC(F)(F)F.
What is the InChIKey of methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate?
The InChIKey is RKFVYKVZLUQIKT-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10F3NO2S/c1-11(2)4-5(6(12)13-3)14-7(8,9)10/h4H,1-3H3/b5-4-.
What are the key properties of methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate?
methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate has a molecular weight of 229.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 132500231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).