ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate

C10H17F3O2S — CID 59253290

IUPACethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)SCCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-4-15-8(14)9(2,3)16-7-5-6-10(11,12)13/h4-7H2,1-3H3
InChIKeyTXNLNOLUVHVHFH-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate

ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate (PubChem CID 59253290) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate
PubChem CID59253290
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)SCCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-4-15-8(14)9(2,3)16-7-5-6-10(11,12)13/h4-7H2,1-3H3
InChIKeyTXNLNOLUVHVHFH-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate (CID 59253290) is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate is CCOC(=O)C(C)(C)SCCCC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate?
The InChIKey is TXNLNOLUVHVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-4-15-8(14)9(2,3)16-7-5-6-10(11,12)13/h4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate?
ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate has a molecular weight of 258.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)propanoate is sourced from PubChem (CID 59253290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).