1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene

C19H21F3OS — CID 51113119

IUPAC1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21F3OS/c1-18(2,3)16-9-7-14(8-10-16)12-24(23)13-15-5-4-6-17(11-15)19(20,21)22/h4-11H,12-13H2,1-3H3
InChIKeyBCSBKLAMVRVWNF-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.45
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene

1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene (PubChem CID 51113119) has the molecular formula C19H21F3OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
PubChem CID51113119
Molecular FormulaC19H21F3OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H21F3OS/c1-18(2,3)16-9-7-14(8-10-16)12-24(23)13-15-5-4-6-17(11-15)19(20,21)22/h4-11H,12-13H2,1-3H3
InChIKeyBCSBKLAMVRVWNF-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
N-(2,6-dimethylphenyl)-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169255
5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
CID 52504953
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
N-cyclopentyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169267

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene (CID 51113119) is 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene is CC(C)(C)c1ccc(CS(=O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The InChIKey is BCSBKLAMVRVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3OS/c1-18(2,3)16-9-7-14(8-10-16)12-24(23)13-15-5-4-6-17(11-15)19(20,21)22/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene has a molecular weight of 354.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 51113119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).