1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene

C13H18F3NO3S2 — CID 154347902

IUPAC1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
SMILESO=S(=O)(O)SCCNCCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S2/c14-13(15,16)12-6-3-5-11(10-12)4-1-2-7-17-8-9-21-22(18,19)20/h3,5-6,10,17H,1-2,4,7-9H2,(H,18,19,20)
InChIKeyPYLPUUKEGSNNCF-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.15
Rot. Bonds9

About 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene

1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene (PubChem CID 154347902) has the molecular formula C13H18F3NO3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
PubChem CID154347902
Molecular FormulaC13H18F3NO3S2
Molecular Weight357.42 g/mol
Exact Mass357.07
IUPAC Name1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
SMILESO=S(=O)(O)SCCNCCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3S2/c14-13(15,16)12-6-3-5-11(10-12)4-1-2-7-17-8-9-21-22(18,19)20/h3,5-6,10,17H,1-2,4,7-9H2,(H,18,19,20)
InChIKeyPYLPUUKEGSNNCF-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 115047089
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 87514540
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene (CID 154347902) is 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene is O=S(=O)(O)SCCNCCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene?
The InChIKey is PYLPUUKEGSNNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S2/c14-13(15,16)12-6-3-5-11(10-12)4-1-2-7-17-8-9-21-22(18,19)20/h3,5-6,10,17H,1-2,4,7-9H2,(H,18,19,20).
What are the key properties of 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene?
1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene has a molecular weight of 357.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 154347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).