dimethyl 2-methylsulfanylnonanedioate

C12H22O4S — CID 71363521

IUPACdimethyl 2-methylsulfanylnonanedioate
SMILESCOC(=O)CCCCCCC(SC)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-15-11(13)9-7-5-4-6-8-10(17-3)12(14)16-2/h10H,4-9H2,1-3H3
InChIKeyFQGNOYQTVHLDTF-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.40
Rot. Bonds9

About dimethyl 2-methylsulfanylnonanedioate

dimethyl 2-methylsulfanylnonanedioate (PubChem CID 71363521) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is dimethyl 2-methylsulfanylnonanedioate.

Molecular Properties

Compound Namedimethyl 2-methylsulfanylnonanedioate
PubChem CID71363521
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namedimethyl 2-methylsulfanylnonanedioate
SMILESCOC(=O)CCCCCCC(SC)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-15-11(13)9-7-5-4-6-8-10(17-3)12(14)16-2/h10H,4-9H2,1-3H3
InChIKeyFQGNOYQTVHLDTF-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
methyl 2-methylsulfanylhexanoate
CID 115659192
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-methylnonanedioate
CID 560319
methyl 9,10-bis(methylsulfanyl)octadecanoate
CID 612462
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
dimethyl dotriacontanedioate
CID 14325565
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylsulfanylnonanedioate?
The IUPAC name of dimethyl 2-methylsulfanylnonanedioate (CID 71363521) is dimethyl 2-methylsulfanylnonanedioate.
What is the SMILES notation for dimethyl 2-methylsulfanylnonanedioate?
The canonical SMILES for dimethyl 2-methylsulfanylnonanedioate is COC(=O)CCCCCCC(SC)C(=O)OC.
What is the InChIKey of dimethyl 2-methylsulfanylnonanedioate?
The InChIKey is FQGNOYQTVHLDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-15-11(13)9-7-5-4-6-8-10(17-3)12(14)16-2/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-methylsulfanylnonanedioate?
dimethyl 2-methylsulfanylnonanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylsulfanylnonanedioate is sourced from PubChem (CID 71363521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).