methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate

C6H7F3O3S — CID 547908

IUPACmethyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
SMILESCOC(=O)C(C(=S)OC)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-11-4(10)3(5(13)12-2)6(7,8)9/h3H,1-2H3
InChIKeyGEEKZZRAZQEBRF-UHFFFAOYSA-N
MW216.18 g/mol
LogP1.31
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate

methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate (PubChem CID 547908) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
PubChem CID547908
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Namemethyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
SMILESCOC(=O)C(C(=S)OC)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-11-4(10)3(5(13)12-2)6(7,8)9/h3H,1-2H3
InChIKeyGEEKZZRAZQEBRF-UHFFFAOYSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
CID 175407875
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate (CID 547908) is methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate is COC(=O)C(C(=S)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate?
The InChIKey is GEEKZZRAZQEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-11-4(10)3(5(13)12-2)6(7,8)9/h3H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate?
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate has a molecular weight of 216.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate is sourced from PubChem (CID 547908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).