1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane

C6H8F6S — CID 87128471

IUPAC1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane
SMILESFC(F)(F)CCSCCC(F)(F)F
InChIInChI=1S/C6H8F6S/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2
InChIKeyKXMYCPAJPQWBHX-UHFFFAOYSA-N
MW226.18 g/mol
LogP3.62
Rot. Bonds4

About 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane

1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane (PubChem CID 87128471) has the molecular formula C6H8F6S and a molecular weight of 226.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane
PubChem CID87128471
Molecular FormulaC6H8F6S
Molecular Weight226.18 g/mol
Exact Mass226.03
IUPAC Name1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane
SMILESFC(F)(F)CCSCCC(F)(F)F
InChIInChI=1S/C6H8F6S/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2
InChIKeyKXMYCPAJPQWBHX-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 53.62
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 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane?
The IUPAC name of 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane (CID 87128471) is 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane.
What is the SMILES notation for 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane?
The canonical SMILES for 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane is FC(F)(F)CCSCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane?
The InChIKey is KXMYCPAJPQWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6S/c7-5(8,9)1-3-13-4-2-6(10,11)12/h1-4H2.
What are the key properties of 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane?
1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane has a molecular weight of 226.18 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3,3,3-trifluoropropylsulfanyl)propane is sourced from PubChem (CID 87128471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).