3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline

C9H12F3NS3 — CID 123448711

IUPAC3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline
SMILESCS(C)(S)Sc1cccc(N)c1C(F)(F)F
InChIInChI=1S/C9H12F3NS3/c1-16(2,14)15-7-5-3-4-6(13)8(7)9(10,11)12/h3-5,14H,13H2,1-2H3
InChIKeyFDASMCHVYTXDQJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.20
Rot. Bonds2

About 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline

3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 123448711) has the molecular formula C9H12F3NS3 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline
PubChem CID123448711
Molecular FormulaC9H12F3NS3
Molecular Weight287.40 g/mol
Exact Mass287.01
IUPAC Name3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline
SMILESCS(C)(S)Sc1cccc(N)c1C(F)(F)F
InChIInChI=1S/C9H12F3NS3/c1-16(2,14)15-7-5-3-4-6(13)8(7)9(10,11)12/h3-5,14H,13H2,1-2H3
InChIKeyFDASMCHVYTXDQJ-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-2-(trifluoromethyl)aniline
CID 91876082
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
1-(2,6-diaminophenyl)ethane-1,1-dithiol
CID 141077902
3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
CID 54502492
2-(3,3,3-trifluoropropylsulfanyl)aniline
CID 64564843
2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine
CID 131343982
3-(1,1-difluoroethyl)-2-methylsulfanylaniline
CID 172605652
[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid
CID 139621750
[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
CID 139652160
4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
2-methyl-3-methylsulfanylaniline
CID 18408360
2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
CID 19708062

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline (CID 123448711) is 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline is CS(C)(S)Sc1cccc(N)c1C(F)(F)F.
What is the InChIKey of 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is FDASMCHVYTXDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS3/c1-16(2,14)15-7-5-3-4-6(13)8(7)9(10,11)12/h3-5,14H,13H2,1-2H3.
What are the key properties of 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline?
3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 287.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 123448711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).