N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide

C13H27NOS2 — CID 88559041

IUPACN-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CCC(=O)NCCSSC(C)(C)C
InChIInChI=1S/C13H27NOS2/c1-12(2,3)8-7-11(15)14-9-10-16-17-13(4,5)6/h7-10H2,1-6H3,(H,14,15)
InChIKeyAHFPZNZOEMBPSX-UHFFFAOYSA-N
MW277.50 g/mol
LogP4.11
Rot. Bonds6

About N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide

N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide (PubChem CID 88559041) has the molecular formula C13H27NOS2 and a molecular weight of 277.50 g/mol. Its IUPAC name is N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
PubChem CID88559041
Molecular FormulaC13H27NOS2
Molecular Weight277.50 g/mol
Exact Mass277.15
IUPAC NameN-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CCC(=O)NCCSSC(C)(C)C
InChIInChI=1S/C13H27NOS2/c1-12(2,3)8-7-11(15)14-9-10-16-17-13(4,5)6/h7-10H2,1-6H3,(H,14,15)
InChIKeyAHFPZNZOEMBPSX-UHFFFAOYSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4,4-dimethylpentanamide
CID 155054535
2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide
CID 58970903
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
N-[3-(tert-butylamino)-3-oxopropyl]-4,4-dimethylpentanamide
CID 176837103
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
N-(3-ethyl-3-hydroxypentyl)-4,4-dimethylpentanamide
CID 130469220
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[2-(diethylamino)ethyl]-4,4-dimethylpentanamide
CID 59170011
N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide
CID 139498366
N-(3,3-dimethylbutyl)butanamide
CID 115580246

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide?
The IUPAC name of N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide (CID 88559041) is N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide is CC(C)(C)CCC(=O)NCCSSC(C)(C)C.
What is the InChIKey of N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide?
The InChIKey is AHFPZNZOEMBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS2/c1-12(2,3)8-7-11(15)14-9-10-16-17-13(4,5)6/h7-10H2,1-6H3,(H,14,15).
What are the key properties of N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide?
N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide has a molecular weight of 277.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 88559041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).