1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene

C15H13F3OS — CID 51076791

IUPAC1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene
SMILESO=S(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3OS/c16-15(17,18)14-8-4-7-13(9-14)11-20(19)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeySSZQMFDEICNWHI-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.15
Rot. Bonds4

About 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene

1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene (PubChem CID 51076791) has the molecular formula C15H13F3OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene
PubChem CID51076791
Molecular FormulaC15H13F3OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene
SMILESO=S(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3OS/c16-15(17,18)14-8-4-7-13(9-14)11-20(19)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeySSZQMFDEICNWHI-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzyl sulfide
CID 10867
Benzyl sulfoxide
CID 12116
Dibenzyl sulfone
CID 69282
Benzyl phenyl sulfoxide
CID 239581
Sulfoxide, benzyl vinyl
CID 99276
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
1,3-Bis(3-(trifluoromethyl)benzyl)trisulfane
CID 44416207
Bis[3-trifluoro methylbenzyl]sulfone
CID 594361
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91055417
1-(Ethenylsulfonylmethyl)-3,5-bis(trifluoromethyl)benzene
CID 168288438
Methyl[4-(trifluoromethyl)benzyl] sulfoxide
CID 102532950

Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene (CID 51076791) is 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene is O=S(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene?
The InChIKey is SSZQMFDEICNWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3OS/c16-15(17,18)14-8-4-7-13(9-14)11-20(19)10-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene?
1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene has a molecular weight of 298.33 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfinylmethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 51076791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).