ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate

C22H34O2S5 — CID 14901621

IUPACethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate
SMILESCCOC(=O)CCCCCCCCCCSC1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C22H34O2S5/c1-5-24-19(23)14-12-10-8-6-7-9-11-13-15-25-20-18(4)28-22(29-20)21-26-16(2)17(3)27-21/h5-15H2,1-4H3
InChIKeyWYJASRUIPJEOGA-UHFFFAOYSA-N
MW490.85 g/mol
LogP9.32
Rot. Bonds13

About ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate

ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate (PubChem CID 14901621) has the molecular formula C22H34O2S5 and a molecular weight of 490.85 g/mol. Its IUPAC name is ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate.

Molecular Properties

Compound Nameethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate
PubChem CID14901621
Molecular FormulaC22H34O2S5
Molecular Weight490.85 g/mol
Exact Mass490.12
IUPAC Nameethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate
SMILESCCOC(=O)CCCCCCCCCCSC1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C22H34O2S5/c1-5-24-19(23)14-12-10-8-6-7-9-11-13-15-25-20-18(4)28-22(29-20)21-26-16(2)17(3)27-21/h5-15H2,1-4H3
InChIKeyWYJASRUIPJEOGA-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[4-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10101224
diethyl hexanedioate
CID 160747628
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 10-fluoroundec-10-enoate
CID 11791034
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
ethyl 5-thiocyanatopentanoate
CID 86008958
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate?
The IUPAC name of ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate (CID 14901621) is ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate.
What is the SMILES notation for ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate?
The canonical SMILES for ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate is CCOC(=O)CCCCCCCCCCSC1=C(C)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate?
The InChIKey is WYJASRUIPJEOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S5/c1-5-24-19(23)14-12-10-8-6-7-9-11-13-15-25-20-18(4)28-22(29-20)21-26-16(2)17(3)27-21/h5-15H2,1-4H3.
What are the key properties of ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate?
ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate has a molecular weight of 490.85 g/mol, XLogP of 9.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate is sourced from PubChem (CID 14901621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).