1,1-difluoroheptylsulfanylbenzene

C13H18F2S — CID 145149391

IUPAC1,1-difluoroheptylsulfanylbenzene
SMILESCCCCCCC(F)(F)Sc1ccccc1
InChIInChI=1S/C13H18F2S/c1-2-3-4-8-11-13(14,15)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyFHKFKNQBPXLZBG-UHFFFAOYSA-N
MW244.35 g/mol
LogP5.34
Rot. Bonds7

About 1,1-difluoroheptylsulfanylbenzene

1,1-difluoroheptylsulfanylbenzene (PubChem CID 145149391) has the molecular formula C13H18F2S and a molecular weight of 244.35 g/mol. Its IUPAC name is 1,1-difluoroheptylsulfanylbenzene.

Molecular Properties

Compound Name1,1-difluoroheptylsulfanylbenzene
PubChem CID145149391
Molecular FormulaC13H18F2S
Molecular Weight244.35 g/mol
Exact Mass244.11
IUPAC Name1,1-difluoroheptylsulfanylbenzene
SMILESCCCCCCC(F)(F)Sc1ccccc1
InChIInChI=1S/C13H18F2S/c1-2-3-4-8-11-13(14,15)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyFHKFKNQBPXLZBG-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.35
LogP ≤ 55.34
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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Related Compounds

(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
CID 101038516
1,1-difluoroheptylbenzene
CID 12070547
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
15-phenylnonacosan-15-ylbenzene
CID 141310981
fluorobenzene;hexane
CID 158112243
2-fluoro-2-phenyldodecan-1-amine
CID 115918070
(1-octylcyclopropyl)sulfanylbenzene
CID 12950451
1,1-dichloroundec-2-ynylsulfanylbenzene
CID 10853791
1,1-diphenyldodecan-1-amine
CID 19925745
nickel;octylsulfanylbenzene
CID 157277722
5-butylhexadecan-5-ylbenzene
CID 173084700
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
CID 11076913

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroheptylsulfanylbenzene?
The IUPAC name of 1,1-difluoroheptylsulfanylbenzene (CID 145149391) is 1,1-difluoroheptylsulfanylbenzene.
What is the SMILES notation for 1,1-difluoroheptylsulfanylbenzene?
The canonical SMILES for 1,1-difluoroheptylsulfanylbenzene is CCCCCCC(F)(F)Sc1ccccc1.
What is the InChIKey of 1,1-difluoroheptylsulfanylbenzene?
The InChIKey is FHKFKNQBPXLZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2S/c1-2-3-4-8-11-13(14,15)16-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of 1,1-difluoroheptylsulfanylbenzene?
1,1-difluoroheptylsulfanylbenzene has a molecular weight of 244.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroheptylsulfanylbenzene is sourced from PubChem (CID 145149391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).