1,1-difluoro-4-propylsulfanylbut-1-ene

C7H12F2S — CID 91540228

IUPAC1,1-difluoro-4-propylsulfanylbut-1-ene
SMILESCCCSCCC=C(F)F
InChIInChI=1S/C7H12F2S/c1-2-5-10-6-3-4-7(8)9/h4H,2-3,5-6H2,1H3
InChIKeyPTMSGVPLEDXVBJ-UHFFFAOYSA-N
MW166.24 g/mol
LogP3.30
Rot. Bonds5

About 1,1-difluoro-4-propylsulfanylbut-1-ene

1,1-difluoro-4-propylsulfanylbut-1-ene (PubChem CID 91540228) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is 1,1-difluoro-4-propylsulfanylbut-1-ene.

Molecular Properties

Compound Name1,1-difluoro-4-propylsulfanylbut-1-ene
PubChem CID91540228
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name1,1-difluoro-4-propylsulfanylbut-1-ene
SMILESCCCSCCC=C(F)F
InChIInChI=1S/C7H12F2S/c1-2-5-10-6-3-4-7(8)9/h4H,2-3,5-6H2,1H3
InChIKeyPTMSGVPLEDXVBJ-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 53.30
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-difluoro-4-propylsulfanylbut-1-ene?
The IUPAC name of 1,1-difluoro-4-propylsulfanylbut-1-ene (CID 91540228) is 1,1-difluoro-4-propylsulfanylbut-1-ene.
What is the SMILES notation for 1,1-difluoro-4-propylsulfanylbut-1-ene?
The canonical SMILES for 1,1-difluoro-4-propylsulfanylbut-1-ene is CCCSCCC=C(F)F.
What is the InChIKey of 1,1-difluoro-4-propylsulfanylbut-1-ene?
The InChIKey is PTMSGVPLEDXVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2S/c1-2-5-10-6-3-4-7(8)9/h4H,2-3,5-6H2,1H3.
What are the key properties of 1,1-difluoro-4-propylsulfanylbut-1-ene?
1,1-difluoro-4-propylsulfanylbut-1-ene has a molecular weight of 166.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-propylsulfanylbut-1-ene is sourced from PubChem (CID 91540228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).