1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one

C12H22O2S2 — CID 20666072

IUPAC1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSSCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2S2/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyOZBOPBAZSPTLKC-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.60
Rot. Bonds5

About 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one

1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 20666072) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one
PubChem CID20666072
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSSCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2S2/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyOZBOPBAZSPTLKC-UHFFFAOYSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one (CID 20666072) is 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSSCC(=O)C(C)(C)C.
What is the InChIKey of 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is OZBOPBAZSPTLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one?
1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 262.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyl-2-oxobutyl)disulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 20666072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).