1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene

C13H11FS — CID 59595555

IUPAC1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene
SMILES[2H]c1ccc(Sc2ccc(C)cc2F)cc1
InChIInChI=1S/C13H11FS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9H,1H3/i2D
InChIKeyMNWDFENNZVASAM-VMNATFBRSA-N
MW219.30 g/mol
LogP4.29
Rot. Bonds2

About 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene

1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene (PubChem CID 59595555) has the molecular formula C13H11FS and a molecular weight of 219.30 g/mol. Its IUPAC name is 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene
PubChem CID59595555
Molecular FormulaC13H11FS
Molecular Weight219.30 g/mol
Exact Mass219.06
IUPAC Name1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene
SMILES[2H]c1ccc(Sc2ccc(C)cc2F)cc1
InChIInChI=1S/C13H11FS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9H,1H3/i2D
InChIKeyMNWDFENNZVASAM-VMNATFBRSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Mesulfen
CID 667491
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Disulfide, bis(4-methylphenyl)
CID 66027
Benzyl phenyl sulfide
CID 13255
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
S-(4-Methylphenyl) ethanethioate
CID 82629

Frequently Asked Questions

What is the IUPAC name of 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene?
The IUPAC name of 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene (CID 59595555) is 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene is [2H]c1ccc(Sc2ccc(C)cc2F)cc1.
What is the InChIKey of 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene?
The InChIKey is MNWDFENNZVASAM-VMNATFBRSA-N. The full InChI is InChI=1S/C13H11FS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9H,1H3/i2D.
What are the key properties of 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene?
1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene has a molecular weight of 219.30 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene is sourced from PubChem (CID 59595555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).