1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene

C13H7F5S — CID 118846725

IUPAC1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene
SMILESCSc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H7F5S/c1-19-7-4-2-3-6(5-7)8-9(14)11(16)13(18)12(17)10(8)15/h2-5H,1H3
InChIKeyNFPGDMRRSXHCAF-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.77
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene

1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene (PubChem CID 118846725) has the molecular formula C13H7F5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene
PubChem CID118846725
Molecular FormulaC13H7F5S
Molecular Weight290.26 g/mol
Exact Mass290.02
IUPAC Name1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene
SMILESCSc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H7F5S/c1-19-7-4-2-3-6(5-7)8-9(14)11(16)13(18)12(17)10(8)15/h2-5H,1H3
InChIKeyNFPGDMRRSXHCAF-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(3-methylsulfanylphenyl)benzene
CID 15661513
1-methylsulfanyl-2-(3-methylsulfanylphenyl)benzene
CID 71281372
1-ethyl-4-(3-methylsulfanylphenyl)benzene
CID 139494448
1-fluoro-4-methoxy-2-(3-methylsulfanylphenyl)benzene
CID 166922927
6-(3-methylsulfanylphenyl)-1H-pyridin-2-one
CID 53217784
3-fluoro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226399
1-hydroxysulfanyl-3-methylsulfanylbenzene
CID 142318506
1-bromo-3-methylsulfanylbenzene
CID 2735627
3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226408
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
bis(3-methylsulfanylphenol);zirconium
CID 174409712
1-(3-methylsulfanylphenyl)cycloheptene
CID 175668826

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene (CID 118846725) is 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene is CSc1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene?
The InChIKey is NFPGDMRRSXHCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5S/c1-19-7-4-2-3-6(5-7)8-9(14)11(16)13(18)12(17)10(8)15/h2-5H,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene?
1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene has a molecular weight of 290.26 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene is sourced from PubChem (CID 118846725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).