2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane

C5H4ClF7S — CID 23236281

IUPAC2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane
SMILESFC(F)(F)C(F)(SCCCl)C(F)(F)F
InChIInChI=1S/C5H4ClF7S/c6-1-2-14-3(7,4(8,9)10)5(11,12)13/h1-2H2
InChIKeyJPHFZLRQSRNHGG-UHFFFAOYSA-N
MW264.59 g/mol
LogP3.75
Rot. Bonds3

About 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane

2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane (PubChem CID 23236281) has the molecular formula C5H4ClF7S and a molecular weight of 264.59 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane
PubChem CID23236281
Molecular FormulaC5H4ClF7S
Molecular Weight264.59 g/mol
Exact Mass263.96
IUPAC Name2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane
SMILESFC(F)(F)C(F)(SCCCl)C(F)(F)F
InChIInChI=1S/C5H4ClF7S/c6-1-2-14-3(7,4(8,9)10)5(11,12)13/h1-2H2
InChIKeyJPHFZLRQSRNHGG-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane?
The IUPAC name of 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane (CID 23236281) is 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane is FC(F)(F)C(F)(SCCCl)C(F)(F)F.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane?
The InChIKey is JPHFZLRQSRNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF7S/c6-1-2-14-3(7,4(8,9)10)5(11,12)13/h1-2H2.
What are the key properties of 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane?
2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane has a molecular weight of 264.59 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane is sourced from PubChem (CID 23236281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).