5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one

C12H22O2S2 — CID 118018690

IUPAC5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one
SMILESCC(=O)CCCSSC(C)(C)CCC(C)=O
InChIInChI=1S/C12H22O2S2/c1-10(13)6-5-9-15-16-12(3,4)8-7-11(2)14/h5-9H2,1-4H3
InChIKeyTVNJTQXZEZRWME-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.88
Rot. Bonds9

About 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one

5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one (PubChem CID 118018690) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one.

Molecular Properties

Compound Name5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one
PubChem CID118018690
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one
SMILESCC(=O)CCCSSC(C)(C)CCC(C)=O
InChIInChI=1S/C12H22O2S2/c1-10(13)6-5-9-15-16-12(3,4)8-7-11(2)14/h5-9H2,1-4H3
InChIKeyTVNJTQXZEZRWME-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.88
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 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one?
The IUPAC name of 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one (CID 118018690) is 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one.
What is the SMILES notation for 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one?
The canonical SMILES for 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one is CC(=O)CCCSSC(C)(C)CCC(C)=O.
What is the InChIKey of 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one?
The InChIKey is TVNJTQXZEZRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-10(13)6-5-9-15-16-12(3,4)8-7-11(2)14/h5-9H2,1-4H3.
What are the key properties of 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one?
5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one has a molecular weight of 262.44 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-oxopentyldisulfanyl)hexan-2-one is sourced from PubChem (CID 118018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).