2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid

C10H17F3N2O3S — CID 113363340

IUPAC2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-2-3-4-7(8(16)17)15-9(18)14-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZSXLXYHFDJSHHQ-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.18
Rot. Bonds8

About 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid

2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid (PubChem CID 113363340) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
PubChem CID113363340
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-2-3-4-7(8(16)17)15-9(18)14-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZSXLXYHFDJSHHQ-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid (CID 113363340) is 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid is CCCCC(NC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is ZSXLXYHFDJSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-2-3-4-7(8(16)17)15-9(18)14-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid?
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 113363340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).