7-(methyldisulfanyl)nonan-2-one

C10H20OS2 — CID 143189273

IUPAC7-(methyldisulfanyl)nonan-2-one
SMILESCCC(CCCCC(C)=O)SSC
InChIInChI=1S/C10H20OS2/c1-4-10(13-12-3)8-6-5-7-9(2)11/h10H,4-8H2,1-3H3
InChIKeyYICGQBNVYCGDCQ-UHFFFAOYSA-N
MW220.40 g/mol
LogP3.93
Rot. Bonds8

About 7-(methyldisulfanyl)nonan-2-one

7-(methyldisulfanyl)nonan-2-one (PubChem CID 143189273) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 7-(methyldisulfanyl)nonan-2-one.

Molecular Properties

Compound Name7-(methyldisulfanyl)nonan-2-one
PubChem CID143189273
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name7-(methyldisulfanyl)nonan-2-one
SMILESCCC(CCCCC(C)=O)SSC
InChIInChI=1S/C10H20OS2/c1-4-10(13-12-3)8-6-5-7-9(2)11/h10H,4-8H2,1-3H3
InChIKeyYICGQBNVYCGDCQ-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

11-hydroxytridecan-2-one
CID 11687152
11,13-dimethylpentadecan-2-one
CID 88850025
26,27-bis(methylsulfanyl)pentatriacontan-2-one
CID 634631
18,18-dihydroxyoctadecan-2-one
CID 123837048
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
7-methyldecan-2-one
CID 54155197
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
8-ethyl-10-sulfanyldecan-2-one
CID 90909179
13-hydroxyheptadecan-2-one
CID 164804784
8,10-dimethylundecan-2-one
CID 90238828

Frequently Asked Questions

What is the IUPAC name of 7-(methyldisulfanyl)nonan-2-one?
The IUPAC name of 7-(methyldisulfanyl)nonan-2-one (CID 143189273) is 7-(methyldisulfanyl)nonan-2-one.
What is the SMILES notation for 7-(methyldisulfanyl)nonan-2-one?
The canonical SMILES for 7-(methyldisulfanyl)nonan-2-one is CCC(CCCCC(C)=O)SSC.
What is the InChIKey of 7-(methyldisulfanyl)nonan-2-one?
The InChIKey is YICGQBNVYCGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-4-10(13-12-3)8-6-5-7-9(2)11/h10H,4-8H2,1-3H3.
What are the key properties of 7-(methyldisulfanyl)nonan-2-one?
7-(methyldisulfanyl)nonan-2-one has a molecular weight of 220.40 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methyldisulfanyl)nonan-2-one is sourced from PubChem (CID 143189273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).