5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one

C14H26O2S2 — CID 12674832

IUPAC5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one
SMILESCC(C)CC(=O)CCSSCCC(=O)CC(C)C
InChIInChI=1S/C14H26O2S2/c1-11(2)9-13(15)5-7-17-18-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyISSKOVNLGGHFLK-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.38
Rot. Bonds11

About 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one

5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one (PubChem CID 12674832) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one.

Molecular Properties

Compound Name5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one
PubChem CID12674832
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one
SMILESCC(C)CC(=O)CCSSCCC(=O)CC(C)C
InChIInChI=1S/C14H26O2S2/c1-11(2)9-13(15)5-7-17-18-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyISSKOVNLGGHFLK-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one?
The IUPAC name of 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one (CID 12674832) is 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one.
What is the SMILES notation for 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one?
The canonical SMILES for 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one is CC(C)CC(=O)CCSSCCC(=O)CC(C)C.
What is the InChIKey of 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one?
The InChIKey is ISSKOVNLGGHFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-11(2)9-13(15)5-7-17-18-8-6-14(16)10-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one?
5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one has a molecular weight of 290.49 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(5-methyl-3-oxohexyl)disulfanyl]hexan-3-one is sourced from PubChem (CID 12674832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).