3-methylsulfanylpropyl 2,2,2-trifluoroacetate

C6H9F3O2S — CID 23019448

IUPAC3-methylsulfanylpropyl 2,2,2-trifluoroacetate
SMILESCSCCCOC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-12-4-2-3-11-5(10)6(7,8)9/h2-4H2,1H3
InChIKeyODHIWSRDHCPVBX-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.85
Rot. Bonds4

About 3-methylsulfanylpropyl 2,2,2-trifluoroacetate

3-methylsulfanylpropyl 2,2,2-trifluoroacetate (PubChem CID 23019448) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 2,2,2-trifluoroacetate
PubChem CID23019448
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Name3-methylsulfanylpropyl 2,2,2-trifluoroacetate
SMILESCSCCCOC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-12-4-2-3-11-5(10)6(7,8)9/h2-4H2,1H3
InChIKeyODHIWSRDHCPVBX-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.85
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 3-methylsulfanylpropyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-methylsulfanylpropyl 2,2,2-trifluoroacetate (CID 23019448) is 3-methylsulfanylpropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methylsulfanylpropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-methylsulfanylpropyl 2,2,2-trifluoroacetate is CSCCCOC(=O)C(F)(F)F.
What is the InChIKey of 3-methylsulfanylpropyl 2,2,2-trifluoroacetate?
The InChIKey is ODHIWSRDHCPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c1-12-4-2-3-11-5(10)6(7,8)9/h2-4H2,1H3.
What are the key properties of 3-methylsulfanylpropyl 2,2,2-trifluoroacetate?
3-methylsulfanylpropyl 2,2,2-trifluoroacetate has a molecular weight of 202.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 23019448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).