3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile

C18H10F6N2O3S2 — CID 123673877

IUPAC3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2c(c1)cc(OSC(F)(F)F)n2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H10F6N2O3S2/c1-10-6-11(9-25)2-4-14(10)12-3-5-15-13(7-12)8-16(29-30-17(19,20)21)26(15)31(27,28)18(22,23)24/h2-8H,1H3
InChIKeySZCBDSNRSNLXAM-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.73
Rot. Bonds4

About 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile

3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile (PubChem CID 123673877) has the molecular formula C18H10F6N2O3S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile
PubChem CID123673877
Molecular FormulaC18H10F6N2O3S2
Molecular Weight480.41 g/mol
Exact Mass480.00
IUPAC Name3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2c(c1)cc(OSC(F)(F)F)n2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H10F6N2O3S2/c1-10-6-11(9-25)2-4-14(10)12-3-5-15-13(7-12)8-16(29-30-17(19,20)21)26(15)31(27,28)18(22,23)24/h2-8H,1H3
InChIKeySZCBDSNRSNLXAM-UHFFFAOYSA-N
XLogP5.73
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-difluoro-4-hydroxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1H-indol-5-yl]-3-methylbenzonitrile;4-[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile;4-[2-(2,6-difluoro-4-methoxyphenyl)-1-(trifluoromethylsulfonyl)indol-5-yl]-3-methylbenzonitrile
CID 159033475
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499504
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile (CID 123673877) is 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile is Cc1cc(C#N)ccc1-c1ccc2c(c1)cc(OSC(F)(F)F)n2S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile?
The InChIKey is SZCBDSNRSNLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O3S2/c1-10-6-11(9-25)2-4-14(10)12-3-5-15-13(7-12)8-16(29-30-17(19,20)21)26(15)31(27,28)18(22,23)24/h2-8H,1H3.
What are the key properties of 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile?
3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile has a molecular weight of 480.41 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile is sourced from PubChem (CID 123673877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).