3-ethyl-4,4-difluorothiane

C7H12F2S — CID 59202188

IUPAC3-ethyl-4,4-difluorothiane
SMILESCCC1CSCCC1(F)F
InChIInChI=1S/C7H12F2S/c1-2-6-5-10-4-3-7(6,8)9/h6H,2-5H2,1H3
InChIKeyUTPNLMIJHDKPID-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.78
Rot. Bonds1

About 3-ethyl-4,4-difluorothiane

3-ethyl-4,4-difluorothiane (PubChem CID 59202188) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3-ethyl-4,4-difluorothiane.

Molecular Properties

Compound Name3-ethyl-4,4-difluorothiane
PubChem CID59202188
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name3-ethyl-4,4-difluorothiane
SMILESCCC1CSCCC1(F)F
InChIInChI=1S/C7H12F2S/c1-2-6-5-10-4-3-7(6,8)9/h6H,2-5H2,1H3
InChIKeyUTPNLMIJHDKPID-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluorothiane?
The IUPAC name of 3-ethyl-4,4-difluorothiane (CID 59202188) is 3-ethyl-4,4-difluorothiane.
What is the SMILES notation for 3-ethyl-4,4-difluorothiane?
The canonical SMILES for 3-ethyl-4,4-difluorothiane is CCC1CSCCC1(F)F.
What is the InChIKey of 3-ethyl-4,4-difluorothiane?
The InChIKey is UTPNLMIJHDKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S/c1-2-6-5-10-4-3-7(6,8)9/h6H,2-5H2,1H3.
What are the key properties of 3-ethyl-4,4-difluorothiane?
3-ethyl-4,4-difluorothiane has a molecular weight of 166.24 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluorothiane is sourced from PubChem (CID 59202188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).