1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one

C17H32O3S2 — CID 148770166

IUPAC1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SSCCC(=O)CCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C17H32O3S2/c1-16(2,3)15(19)9-12-20-11-7-8-14(18)10-13-21-22-17(4,5)6/h7-13H2,1-6H3
InChIKeyOIGCVNLLGRMNTG-UHFFFAOYSA-N
MW348.57 g/mol
LogP4.93
Rot. Bonds11

About 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one

1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one (PubChem CID 148770166) has the molecular formula C17H32O3S2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
PubChem CID148770166
Molecular FormulaC17H32O3S2
Molecular Weight348.57 g/mol
Exact Mass348.18
IUPAC Name1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SSCCC(=O)CCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C17H32O3S2/c1-16(2,3)15(19)9-12-20-11-7-8-14(18)10-13-21-22-17(4,5)6/h7-13H2,1-6H3
InChIKeyOIGCVNLLGRMNTG-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
CID 164779631
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;ethane;molecular hydrogen
CID 156735954
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 165011852
1-hydroxy-5-(5-hydroxy-4-oxopentoxy)pentan-2-one
CID 158830330
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 159964910
N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
CID 157264634

Frequently Asked Questions

What is the IUPAC name of 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one (CID 148770166) is 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one is CC(C)(C)SSCCC(=O)CCCOCCC(=O)C(C)(C)C.
What is the InChIKey of 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one?
The InChIKey is OIGCVNLLGRMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3S2/c1-16(2,3)15(19)9-12-20-11-7-8-14(18)10-13-21-22-17(4,5)6/h7-13H2,1-6H3.
What are the key properties of 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one?
1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one has a molecular weight of 348.57 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 148770166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).