1-ethylsulfanyl-4,4-difluoropentane

C7H14F2S — CID 91246913

IUPAC1-ethylsulfanyl-4,4-difluoropentane
SMILESCCSCCCC(C)(F)F
InChIInChI=1S/C7H14F2S/c1-3-10-6-4-5-7(2,8)9/h3-6H2,1-2H3
InChIKeyPDVKDIQXSUCLNY-UHFFFAOYSA-N
MW168.25 g/mol
LogP3.17
Rot. Bonds5

About 1-ethylsulfanyl-4,4-difluoropentane

1-ethylsulfanyl-4,4-difluoropentane (PubChem CID 91246913) has the molecular formula C7H14F2S and a molecular weight of 168.25 g/mol. Its IUPAC name is 1-ethylsulfanyl-4,4-difluoropentane.

Molecular Properties

Compound Name1-ethylsulfanyl-4,4-difluoropentane
PubChem CID91246913
Molecular FormulaC7H14F2S
Molecular Weight168.25 g/mol
Exact Mass168.08
IUPAC Name1-ethylsulfanyl-4,4-difluoropentane
SMILESCCSCCCC(C)(F)F
InChIInChI=1S/C7H14F2S/c1-3-10-6-4-5-7(2,8)9/h3-6H2,1-2H3
InChIKeyPDVKDIQXSUCLNY-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 53.17
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-ethylsulfanyl-4,4-difluoropentane?
The IUPAC name of 1-ethylsulfanyl-4,4-difluoropentane (CID 91246913) is 1-ethylsulfanyl-4,4-difluoropentane.
What is the SMILES notation for 1-ethylsulfanyl-4,4-difluoropentane?
The canonical SMILES for 1-ethylsulfanyl-4,4-difluoropentane is CCSCCCC(C)(F)F.
What is the InChIKey of 1-ethylsulfanyl-4,4-difluoropentane?
The InChIKey is PDVKDIQXSUCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2S/c1-3-10-6-4-5-7(2,8)9/h3-6H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4,4-difluoropentane?
1-ethylsulfanyl-4,4-difluoropentane has a molecular weight of 168.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4,4-difluoropentane is sourced from PubChem (CID 91246913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).