N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide

C13H27NO2S — CID 166976060

IUPACN,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide
SMILESCN(CCOCCC(C)(C)S)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-12(2,3)11(15)14(6)8-10-16-9-7-13(4,5)17/h17H,7-10H2,1-6H3
InChIKeyFHYXGLJIAKHKGK-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.61
Rot. Bonds6

About N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide

N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide (PubChem CID 166976060) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide
PubChem CID166976060
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide
SMILESCN(CCOCCC(C)(C)S)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-12(2,3)11(15)14(6)8-10-16-9-7-13(4,5)17/h17H,7-10H2,1-6H3
InChIKeyFHYXGLJIAKHKGK-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide?
The IUPAC name of N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide (CID 166976060) is N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide.
What is the SMILES notation for N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide?
The canonical SMILES for N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide is CN(CCOCCC(C)(C)S)C(=O)C(C)(C)C.
What is the InChIKey of N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide?
The InChIKey is FHYXGLJIAKHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-12(2,3)11(15)14(6)8-10-16-9-7-13(4,5)17/h17H,7-10H2,1-6H3.
What are the key properties of N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide?
N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide has a molecular weight of 261.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-N-[2-(3-methyl-3-sulfanylbutoxy)ethyl]propanamide is sourced from PubChem (CID 166976060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).