ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate

C12H20F3NO3S — CID 104916881

IUPACethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCSC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H20F3NO3S/c1-5-19-10(18)8(11(2,3)4)9(17)16-6-7-20-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyIZNTXSVXBOOMKY-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate (PubChem CID 104916881) has the molecular formula C12H20F3NO3S and a molecular weight of 315.36 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
PubChem CID104916881
Molecular FormulaC12H20F3NO3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC Nameethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCSC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H20F3NO3S/c1-5-19-10(18)8(11(2,3)4)9(17)16-6-7-20-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyIZNTXSVXBOOMKY-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
CID 87260172
Ethyl 3,3-dimethyl-2-(2,2,3,3-tetrafluoropropylcarbamoyl)butanoate
CID 103528794
Ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutan-2-ylcarbamoyl)butanoate
CID 104918457
3,3-Dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoic acid
CID 114188196
Ethyl 3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)butanoate
CID 116537642
Ethyl 3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoyl)butanoate
CID 116538042
Ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate
CID 116538222
Ethyl 3,3-dimethyl-2-(4,4,4-trifluorobutylcarbamoyl)butanoate
CID 116538223
Ethyl 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoate
CID 116538224
Ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate
CID 104917148
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate (CID 104916881) is ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCCSC(F)(F)F)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate?
The InChIKey is IZNTXSVXBOOMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3S/c1-5-19-10(18)8(11(2,3)4)9(17)16-6-7-20-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate has a molecular weight of 315.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate is sourced from PubChem (CID 104916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).