1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene

C9H9F3OS — CID 102532950

IUPAC1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
SMILESCS(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3OS/c1-14(13)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyLDJNKJSFWWPFLR-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.58
Rot. Bonds2

About 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene

1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene (PubChem CID 102532950) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
PubChem CID102532950
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
SMILESCS(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3OS/c1-14(13)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyLDJNKJSFWWPFLR-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
2-[4-(trifluoromethyl)phenyl]ethanesulfinate
CID 57451399
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate
CID 165450489
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid
CID 174871549
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
CID 103453232
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene (CID 102532950) is 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene is CS(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene?
The InChIKey is LDJNKJSFWWPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-14(13)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene?
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene has a molecular weight of 222.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 102532950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).