1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene

C12H14F2S — CID 134860103

IUPAC1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene
SMILESCC(C)(C)Sc1ccccc1C=C(F)F
InChIInChI=1S/C12H14F2S/c1-12(2,3)15-10-7-5-4-6-9(10)8-11(13)14/h4-8H,1-3H3
InChIKeyIZKDETDDINGLPU-UHFFFAOYSA-N
MW228.31 g/mol
LogP4.81
Rot. Bonds2

About 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene

1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene (PubChem CID 134860103) has the molecular formula C12H14F2S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene
PubChem CID134860103
Molecular FormulaC12H14F2S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene
SMILESCC(C)(C)Sc1ccccc1C=C(F)F
InChIInChI=1S/C12H14F2S/c1-12(2,3)15-10-7-5-4-6-9(10)8-11(13)14/h4-8H,1-3H3
InChIKeyIZKDETDDINGLPU-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzene, 1-methyl-3-(methylthio)-
CID 21005
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
2,6-Dimethylthioanisole
CID 525338
4-(Ethylthio)toluene
CID 136431
2,4-Dimethylthioanisole
CID 305841
1-Ethynyl-2-(methylsulfanyl)benzene
CID 590249
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
2-(Trifluoromethyl)benzenethiol
CID 2777889
4-(Trifluoromethylthio)toluene
CID 2777908

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene?
The IUPAC name of 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene (CID 134860103) is 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene.
What is the SMILES notation for 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene?
The canonical SMILES for 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene is CC(C)(C)Sc1ccccc1C=C(F)F.
What is the InChIKey of 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene?
The InChIKey is IZKDETDDINGLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2S/c1-12(2,3)15-10-7-5-4-6-9(10)8-11(13)14/h4-8H,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene?
1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene has a molecular weight of 228.31 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene is sourced from PubChem (CID 134860103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).