methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate

C13H22F3NO3S — CID 91728663

IUPACmethyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C13H22F3NO3S/c1-4-5-6-8-17(12(19)13(14,15)16)10(7-9-21-3)11(18)20-2/h10H,4-9H2,1-3H3
InChIKeyWBIVLEHGKDOOJD-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.86
Rot. Bonds9

About methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate

methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 91728663) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID91728663
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Namemethyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC
InChIInChI=1S/C13H22F3NO3S/c1-4-5-6-8-17(12(19)13(14,15)16)10(7-9-21-3)11(18)20-2/h10H,4-9H2,1-3H3
InChIKeyWBIVLEHGKDOOJD-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate (CID 91728663) is methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate is CCCCCN(C(=O)C(F)(F)F)C(CCSC)C(=O)OC.
What is the InChIKey of methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is WBIVLEHGKDOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3S/c1-4-5-6-8-17(12(19)13(14,15)16)10(7-9-21-3)11(18)20-2/h10H,4-9H2,1-3H3.
What are the key properties of methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 329.38 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[pentyl-(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 91728663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).