1-methylsulfanylethyl 4-(tert-butylamino)butanoate

C11H23NO2S — CID 126656900

IUPAC1-methylsulfanylethyl 4-(tert-butylamino)butanoate
SMILESCSC(C)OC(=O)CCCNC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-9(15-5)14-10(13)7-6-8-12-11(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyFHMRDYYPDKXUKE-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.41
Rot. Bonds6

About 1-methylsulfanylethyl 4-(tert-butylamino)butanoate

1-methylsulfanylethyl 4-(tert-butylamino)butanoate (PubChem CID 126656900) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-methylsulfanylethyl 4-(tert-butylamino)butanoate.

Molecular Properties

Compound Name1-methylsulfanylethyl 4-(tert-butylamino)butanoate
PubChem CID126656900
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name1-methylsulfanylethyl 4-(tert-butylamino)butanoate
SMILESCSC(C)OC(=O)CCCNC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-9(15-5)14-10(13)7-6-8-12-11(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyFHMRDYYPDKXUKE-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylethyl 4-(tert-butylamino)butanoate?
The IUPAC name of 1-methylsulfanylethyl 4-(tert-butylamino)butanoate (CID 126656900) is 1-methylsulfanylethyl 4-(tert-butylamino)butanoate.
What is the SMILES notation for 1-methylsulfanylethyl 4-(tert-butylamino)butanoate?
The canonical SMILES for 1-methylsulfanylethyl 4-(tert-butylamino)butanoate is CSC(C)OC(=O)CCCNC(C)(C)C.
What is the InChIKey of 1-methylsulfanylethyl 4-(tert-butylamino)butanoate?
The InChIKey is FHMRDYYPDKXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(15-5)14-10(13)7-6-8-12-11(2,3)4/h9,12H,6-8H2,1-5H3.
What are the key properties of 1-methylsulfanylethyl 4-(tert-butylamino)butanoate?
1-methylsulfanylethyl 4-(tert-butylamino)butanoate has a molecular weight of 233.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylethyl 4-(tert-butylamino)butanoate is sourced from PubChem (CID 126656900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).