methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane

C14H20F3NO2S — CID 169031056

IUPACmethyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1ccc(OCCC(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-10(2)7-8-20-11-5-6-13(21(4,19)18-3)12(9-11)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3
InChIKeyKFXVAAGSNJJVTJ-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.22
Rot. Bonds5

About methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane

methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane (PubChem CID 169031056) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Namemethyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
PubChem CID169031056
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Namemethyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1ccc(OCCC(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO2S/c1-10(2)7-8-20-11-5-6-13(21(4,19)18-3)12(9-11)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3
InChIKeyKFXVAAGSNJJVTJ-UHFFFAOYSA-N
XLogP4.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587
3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
CID 168997080
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
CID 18515186
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
CID 20605028
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde
CID 115942150
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane?
The IUPAC name of methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane (CID 169031056) is methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane.
What is the SMILES notation for methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane?
The canonical SMILES for methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane is CN=S(C)(=O)c1ccc(OCCC(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane?
The InChIKey is KFXVAAGSNJJVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-10(2)7-8-20-11-5-6-13(21(4,19)18-3)12(9-11)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane?
methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane has a molecular weight of 323.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 169031056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).