1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane

C4H7F3OS — CID 130654507

IUPAC1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane
SMILESCSCOCC(F)(F)F
InChIInChI=1S/C4H7F3OS/c1-9-3-8-2-4(5,6)7/h2-3H2,1H3
InChIKeyBJTPWJDHBVMKLC-UHFFFAOYSA-N
MW160.16 g/mol
LogP1.89
Rot. Bonds3

About 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane

1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane (PubChem CID 130654507) has the molecular formula C4H7F3OS and a molecular weight of 160.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane
PubChem CID130654507
Molecular FormulaC4H7F3OS
Molecular Weight160.16 g/mol
Exact Mass160.02
IUPAC Name1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane
SMILESCSCOCC(F)(F)F
InChIInChI=1S/C4H7F3OS/c1-9-3-8-2-4(5,6)7/h2-3H2,1H3
InChIKeyBJTPWJDHBVMKLC-UHFFFAOYSA-N
XLogP1.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane?
The IUPAC name of 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane (CID 130654507) is 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane.
What is the SMILES notation for 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane?
The canonical SMILES for 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane is CSCOCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane?
The InChIKey is BJTPWJDHBVMKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3OS/c1-9-3-8-2-4(5,6)7/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane?
1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane has a molecular weight of 160.16 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(methylsulfanylmethoxy)ethane is sourced from PubChem (CID 130654507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).