4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one

C12H22O2S2 — CID 71368623

IUPAC4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one
SMILESCC(C)C(=O)CCSSCCC(=O)C(C)C
InChIInChI=1S/C12H22O2S2/c1-9(2)11(13)5-7-15-16-8-6-12(14)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyMXAPQIOEOCSWJI-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.60
Rot. Bonds9

About 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one

4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one (PubChem CID 71368623) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one
PubChem CID71368623
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one
SMILESCC(C)C(=O)CCSSCCC(=O)C(C)C
InChIInChI=1S/C12H22O2S2/c1-9(2)11(13)5-7-15-16-8-6-12(14)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyMXAPQIOEOCSWJI-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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'}

Analyze 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one (CID 71368623) is 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one is CC(C)C(=O)CCSSCCC(=O)C(C)C.
What is the InChIKey of 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one?
The InChIKey is MXAPQIOEOCSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-9(2)11(13)5-7-15-16-8-6-12(14)10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one?
4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one has a molecular weight of 262.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(4-methyl-3-oxopentyl)disulfanyl]pentan-3-one is sourced from PubChem (CID 71368623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).