1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one

C14H26O2S2 — CID 118403333

IUPAC1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCSSCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2S2/c1-13(2,3)11(15)7-9-17-18-10-8-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyWMOSFDGBQUHIQK-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.38
Rot. Bonds7

About 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one

1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one (PubChem CID 118403333) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
PubChem CID118403333
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCSSCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2S2/c1-13(2,3)11(15)7-9-17-18-10-8-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyWMOSFDGBQUHIQK-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

5-Methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one
CID 12674832
4-Methyl-3-[(2-methyl-4-oxopentan-3-yl)disulfanyl]pentan-2-one
CID 20491531
1-[(3,3-Dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one
CID 20666072
4,4-Dimethyl-1-methylsulfanylpentan-3-one
CID 21565465
4-(Ethyldisulfanyl)-3,3-dimethylbutan-2-one
CID 57817048
2,2-Dimethyl-6-sulfanylhexan-3-one
CID 58435450
3,3-Dimethyl-5-(methyldisulfanyl)pentan-2-one
CID 59524715
1,1'-Disulfanediylbis(4-methylpentan-3-one)
CID 71368623
3,3-Dimethyl-6-(propyldisulfanyl)hexan-2-one
CID 88908327
2,2,4-Trimethyl-3-oxopentanethial
CID 89056497
5-Methyl-5-(4-oxopentyldisulfanyl)hexan-2-one
CID 118018690
1-(4,4-Dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one
CID 118080460

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one (CID 118403333) is 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCSSCCC(=O)C(C)(C)C.
What is the InChIKey of 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one?
The InChIKey is WMOSFDGBQUHIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-13(2,3)11(15)7-9-17-18-10-8-12(16)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one?
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one has a molecular weight of 290.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 118403333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).