methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate

C27H42O4S3 — CID 3667730

IUPACmethyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(C(=O)OC)SC(=C2C(=O)CCCC2=O)S1
InChIInChI=1S/C27H42O4S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-27-24(25(30)31-2)33-26(34-27)23-21(28)18-17-19-22(23)29/h3-20H2,1-2H3
InChIKeyZXKQIISVTBKTIV-UHFFFAOYSA-N
MW526.83 g/mol
LogP8.56
Rot. Bonds17

About methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate

methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate (PubChem CID 3667730) has the molecular formula C27H42O4S3 and a molecular weight of 526.83 g/mol. Its IUPAC name is methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate
PubChem CID3667730
Molecular FormulaC27H42O4S3
Molecular Weight526.83 g/mol
Exact Mass526.22
IUPAC Namemethyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(C(=O)OC)SC(=C2C(=O)CCCC2=O)S1
InChIInChI=1S/C27H42O4S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-27-24(25(30)31-2)33-26(34-27)23-21(28)18-17-19-22(23)29/h3-20H2,1-2H3
InChIKeyZXKQIISVTBKTIV-UHFFFAOYSA-N
XLogP8.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

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
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
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
CID 102046326
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
methyl 2-[(5-hexadecylsulfanyl-2-oxo-1,3-dithiol-4-yl)sulfanyl]acetate
CID 15317066

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate (CID 3667730) is methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCCCCCSC1=C(C(=O)OC)SC(=C2C(=O)CCCC2=O)S1.
What is the InChIKey of methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate?
The InChIKey is ZXKQIISVTBKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-27-24(25(30)31-2)33-26(34-27)23-21(28)18-17-19-22(23)29/h3-20H2,1-2H3.
What are the key properties of methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate?
methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate has a molecular weight of 526.83 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3667730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).