ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate

C10H17F3O2S — CID 14062057

IUPACethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
SMILESCCCCSCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-5-6-16-7-8(10(11,12)13)9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyBBXZNKHHUBCUOK-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate

ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate (PubChem CID 14062057) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
PubChem CID14062057
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
SMILESCCCCSCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-5-6-16-7-8(10(11,12)13)9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyBBXZNKHHUBCUOK-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.26
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-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate (CID 14062057) is ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate is CCCCSCC(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate?
The InChIKey is BBXZNKHHUBCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-3-5-6-16-7-8(10(11,12)13)9(14)15-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate?
ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate has a molecular weight of 258.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 14062057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).