3,3,4-trifluoro-4-methylthiolane

C5H7F3S — CID 66729853

IUPAC3,3,4-trifluoro-4-methylthiolane
SMILESCC1(F)CSCC1(F)F
InChIInChI=1S/C5H7F3S/c1-4(6)2-9-3-5(4,7)8/h2-3H2,1H3
InChIKeySYRDEZAPXWQGRF-UHFFFAOYSA-N
MW156.17 g/mol
LogP2.10
Rot. Bonds

About 3,3,4-trifluoro-4-methylthiolane

3,3,4-trifluoro-4-methylthiolane (PubChem CID 66729853) has the molecular formula C5H7F3S and a molecular weight of 156.17 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-methylthiolane.

Molecular Properties

Compound Name3,3,4-trifluoro-4-methylthiolane
PubChem CID66729853
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name3,3,4-trifluoro-4-methylthiolane
SMILESCC1(F)CSCC1(F)F
InChIInChI=1S/C5H7F3S/c1-4(6)2-9-3-5(4,7)8/h2-3H2,1H3
InChIKeySYRDEZAPXWQGRF-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-4-methylthiolane?
The IUPAC name of 3,3,4-trifluoro-4-methylthiolane (CID 66729853) is 3,3,4-trifluoro-4-methylthiolane.
What is the SMILES notation for 3,3,4-trifluoro-4-methylthiolane?
The canonical SMILES for 3,3,4-trifluoro-4-methylthiolane is CC1(F)CSCC1(F)F.
What is the InChIKey of 3,3,4-trifluoro-4-methylthiolane?
The InChIKey is SYRDEZAPXWQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3S/c1-4(6)2-9-3-5(4,7)8/h2-3H2,1H3.
What are the key properties of 3,3,4-trifluoro-4-methylthiolane?
3,3,4-trifluoro-4-methylthiolane has a molecular weight of 156.17 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-4-methylthiolane is sourced from PubChem (CID 66729853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).