methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate

C11H22O2S2 — CID 144607951

IUPACmethyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate
SMILESCC[C@@](C)(CCCCC(=O)OC)SSC
InChIInChI=1S/C11H22O2S2/c1-5-11(2,15-14-4)9-7-6-8-10(12)13-3/h5-9H2,1-4H3/t11-/m0/s1
InChIKeyOWCFJBUCQOLLRV-NSHDSACASA-N
MW250.43 g/mol
LogP3.90
Rot. Bonds8

About methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate

methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate (PubChem CID 144607951) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate.

Molecular Properties

Compound Namemethyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate
PubChem CID144607951
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Namemethyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate
SMILESCC[C@@](C)(CCCCC(=O)OC)SSC
InChIInChI=1S/C11H22O2S2/c1-5-11(2,15-14-4)9-7-6-8-10(12)13-3/h5-9H2,1-4H3/t11-/m0/s1
InChIKeyOWCFJBUCQOLLRV-NSHDSACASA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.90
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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Related Compounds

methyl 6,6-dimethylheptanoate
CID 20777196
CID 162111833
CID 162111833
methyl 5,5-dimethylundecanoate
CID 138647692
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
azane;methyl 5,5-dimethylheptanoate
CID 174428113
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate?
The IUPAC name of methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate (CID 144607951) is methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate.
What is the SMILES notation for methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate?
The canonical SMILES for methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate is CC[C@@](C)(CCCCC(=O)OC)SSC.
What is the InChIKey of methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate?
The InChIKey is OWCFJBUCQOLLRV-NSHDSACASA-N. The full InChI is InChI=1S/C11H22O2S2/c1-5-11(2,15-14-4)9-7-6-8-10(12)13-3/h5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate?
methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate has a molecular weight of 250.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyl-6-(methyldisulfanyl)octanoate is sourced from PubChem (CID 144607951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).