3-ethylsulfanyl-1,1,1-trifluoropropane

C5H9F3S — CID 59154834

IUPAC3-ethylsulfanyl-1,1,1-trifluoropropane
SMILESCCSCCC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3
InChIKeyPGHHQBKSEPDDMD-UHFFFAOYSA-N
MW158.19 g/mol
LogP2.69
Rot. Bonds3

About 3-ethylsulfanyl-1,1,1-trifluoropropane

3-ethylsulfanyl-1,1,1-trifluoropropane (PubChem CID 59154834) has the molecular formula C5H9F3S and a molecular weight of 158.19 g/mol. Its IUPAC name is 3-ethylsulfanyl-1,1,1-trifluoropropane.

Molecular Properties

Compound Name3-ethylsulfanyl-1,1,1-trifluoropropane
PubChem CID59154834
Molecular FormulaC5H9F3S
Molecular Weight158.19 g/mol
Exact Mass158.04
IUPAC Name3-ethylsulfanyl-1,1,1-trifluoropropane
SMILESCCSCCC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3
InChIKeyPGHHQBKSEPDDMD-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethylsulfanyl-1,1,1-trifluoropropane?
The IUPAC name of 3-ethylsulfanyl-1,1,1-trifluoropropane (CID 59154834) is 3-ethylsulfanyl-1,1,1-trifluoropropane.
What is the SMILES notation for 3-ethylsulfanyl-1,1,1-trifluoropropane?
The canonical SMILES for 3-ethylsulfanyl-1,1,1-trifluoropropane is CCSCCC(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-1,1,1-trifluoropropane?
The InChIKey is PGHHQBKSEPDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3S/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of 3-ethylsulfanyl-1,1,1-trifluoropropane?
3-ethylsulfanyl-1,1,1-trifluoropropane has a molecular weight of 158.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1,1,1-trifluoropropane is sourced from PubChem (CID 59154834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).