methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate

C20H40O2S2 — CID 170331817

IUPACmethyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
SMILESCCCCCCCCCSCSCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2S2/c1-3-4-5-6-8-11-14-17-23-19-24-18-15-12-9-7-10-13-16-20(21)22-2/h3-19H2,1-2H3
InChIKeyOAWXCKMZBQAWMY-UHFFFAOYSA-N
MW376.67 g/mol
LogP7.06
Rot. Bonds19

About methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate

methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate (PubChem CID 170331817) has the molecular formula C20H40O2S2 and a molecular weight of 376.67 g/mol. Its IUPAC name is methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
PubChem CID170331817
Molecular FormulaC20H40O2S2
Molecular Weight376.67 g/mol
Exact Mass376.25
IUPAC Namemethyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
SMILESCCCCCCCCCSCSCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2S2/c1-3-4-5-6-8-11-14-17-23-19-24-18-15-12-9-7-10-13-16-20(21)22-2/h3-19H2,1-2H3
InChIKeyOAWXCKMZBQAWMY-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
CID 177282354

Frequently Asked Questions

What is the IUPAC name of methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate?
The IUPAC name of methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate (CID 170331817) is methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate.
What is the SMILES notation for methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate?
The canonical SMILES for methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate is CCCCCCCCCSCSCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate?
The InChIKey is OAWXCKMZBQAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S2/c1-3-4-5-6-8-11-14-17-23-19-24-18-15-12-9-7-10-13-16-20(21)22-2/h3-19H2,1-2H3.
What are the key properties of methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate?
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate has a molecular weight of 376.67 g/mol, XLogP of 7.06, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate is sourced from PubChem (CID 170331817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).