2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid

C17H16F3NO2S2 — CID 143163130

IUPAC2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
SMILESCc1ccc(SNCCSc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H16F3NO2S2/c1-11-2-5-14(10-15(11)16(22)23)25-21-8-9-24-13-6-3-12(4-7-13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeyYYQBADIDPJBNSA-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.10
Rot. Bonds7

About 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid

2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid (PubChem CID 143163130) has the molecular formula C17H16F3NO2S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
PubChem CID143163130
Molecular FormulaC17H16F3NO2S2
Molecular Weight387.45 g/mol
Exact Mass387.06
IUPAC Name2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
SMILESCc1ccc(SNCCSc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C17H16F3NO2S2/c1-11-2-5-14(10-15(11)16(22)23)25-21-8-9-24-13-6-3-12(4-7-13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeyYYQBADIDPJBNSA-UHFFFAOYSA-N
XLogP5.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
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CID 11231947
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
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2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid
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2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid?
The IUPAC name of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid (CID 143163130) is 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid is Cc1ccc(SNCCSc2ccc(C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid?
The InChIKey is YYQBADIDPJBNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S2/c1-11-2-5-14(10-15(11)16(22)23)25-21-8-9-24-13-6-3-12(4-7-13)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid?
2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid has a molecular weight of 387.45 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid is sourced from PubChem (CID 143163130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).