1,1-difluorohept-1-en-2-ylsulfanylbenzene

C13H16F2S — CID 12586997

IUPAC1,1-difluorohept-1-en-2-ylsulfanylbenzene
SMILESCCCCCC(Sc1ccccc1)=C(F)F
InChIInChI=1S/C13H16F2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyMHYXLGRJYZZWFO-UHFFFAOYSA-N
MW242.33 g/mol
LogP5.47
Rot. Bonds6

About 1,1-difluorohept-1-en-2-ylsulfanylbenzene

1,1-difluorohept-1-en-2-ylsulfanylbenzene (PubChem CID 12586997) has the molecular formula C13H16F2S and a molecular weight of 242.33 g/mol. Its IUPAC name is 1,1-difluorohept-1-en-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,1-difluorohept-1-en-2-ylsulfanylbenzene
PubChem CID12586997
Molecular FormulaC13H16F2S
Molecular Weight242.33 g/mol
Exact Mass242.09
IUPAC Name1,1-difluorohept-1-en-2-ylsulfanylbenzene
SMILESCCCCCC(Sc1ccccc1)=C(F)F
InChIInChI=1S/C13H16F2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyMHYXLGRJYZZWFO-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.33
LogP ≤ 55.47
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-difluorohept-1-en-2-ylsulfanylbenzene?
The IUPAC name of 1,1-difluorohept-1-en-2-ylsulfanylbenzene (CID 12586997) is 1,1-difluorohept-1-en-2-ylsulfanylbenzene.
What is the SMILES notation for 1,1-difluorohept-1-en-2-ylsulfanylbenzene?
The canonical SMILES for 1,1-difluorohept-1-en-2-ylsulfanylbenzene is CCCCCC(Sc1ccccc1)=C(F)F.
What is the InChIKey of 1,1-difluorohept-1-en-2-ylsulfanylbenzene?
The InChIKey is MHYXLGRJYZZWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3.
What are the key properties of 1,1-difluorohept-1-en-2-ylsulfanylbenzene?
1,1-difluorohept-1-en-2-ylsulfanylbenzene has a molecular weight of 242.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohept-1-en-2-ylsulfanylbenzene is sourced from PubChem (CID 12586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).