1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one

C13H27NOS2 — CID 118887193

IUPAC1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NCCSSCCC(=O)C(C)(C)C
InChIInChI=1S/C13H27NOS2/c1-12(2,3)11(15)7-9-16-17-10-8-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeyGLTLIAQWAIYRHI-UHFFFAOYSA-N
MW277.50 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one

1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one (PubChem CID 118887193) has the molecular formula C13H27NOS2 and a molecular weight of 277.50 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one
PubChem CID118887193
Molecular FormulaC13H27NOS2
Molecular Weight277.50 g/mol
Exact Mass277.15
IUPAC Name1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NCCSSCCC(=O)C(C)(C)C
InChIInChI=1S/C13H27NOS2/c1-12(2,3)11(15)7-9-16-17-10-8-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeyGLTLIAQWAIYRHI-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
CID 59502334
14-(tert-butylamino)-2,2-dimethyltetradecan-3-one
CID 58895700
8-(tert-butylamino)-2,2-dimethyloctan-3-one
CID 58895617
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
methane;1-methoxy-4,4-dimethylpentan-3-one;N-(2-methoxyethyl)-2-methylpropan-2-amine
CID 158558331
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 157213065
N-[2-[[3-(tert-butylamino)-3-oxopropyl]disulfanyl]ethyl]-2,2-dimethylpropanamide
CID 88559042
6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
CID 164779631
N-[2-[2-[2-(tert-butylamino)ethylsulfanyl]ethylsulfanyl]ethyl]pentanamide
CID 134182160
4-(tert-butylamino)butanoyl iodide
CID 126602770
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one (CID 118887193) is 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one is CC(C)(C)NCCSSCCC(=O)C(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one?
The InChIKey is GLTLIAQWAIYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS2/c1-12(2,3)11(15)7-9-16-17-10-8-14-13(4,5)6/h14H,7-10H2,1-6H3.
What are the key properties of 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one?
1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one has a molecular weight of 277.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 118887193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).