1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene

C13H16F2OS — CID 10988962

IUPAC1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene
SMILESCCCCC(=C(F)F)c1ccccc1S(C)=O
InChIInChI=1S/C13H16F2OS/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)17(2)16/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNKTFASARGQHYLX-UHFFFAOYSA-N
MW258.33 g/mol
LogP4.22
Rot. Bonds5

About 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene

1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene (PubChem CID 10988962) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene.

Molecular Properties

Compound Name1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene
PubChem CID10988962
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene
SMILESCCCCC(=C(F)F)c1ccccc1S(C)=O
InChIInChI=1S/C13H16F2OS/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)17(2)16/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyNKTFASARGQHYLX-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Methyl 4-methylphenylsulfoxide
CID 136743
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
1-Methanesulfinyl-3-methylbenzene
CID 5324187
(R)-Methyl p-tolylsulfoxide
CID 10913262
1-Methyl-4-((S)-methylsulfinyl)benzene
CID 11170275
1-Benzothiophene 1-oxide
CID 5383918
1-(2-Methylpropyl)-4-methylsulfonylbenzene
CID 23559478
1-Fluoro-2-(2-methylsulfonylphenyl)benzene
CID 69584348
1-Methyl-4-((trifluoromethyl)sulfonyl)benzene
CID 882246
2-Trifluoromethylthioanisole
CID 2760783
S-methyl-S-(2-methylphenyl) NH-sulfoximine
CID 642006

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene?
The IUPAC name of 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene (CID 10988962) is 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene.
What is the SMILES notation for 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene?
The canonical SMILES for 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene is CCCCC(=C(F)F)c1ccccc1S(C)=O.
What is the InChIKey of 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene?
The InChIKey is NKTFASARGQHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)17(2)16/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene?
1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene has a molecular weight of 258.33 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluorohex-1-en-2-yl)-2-methylsulfinylbenzene is sourced from PubChem (CID 10988962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).