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

C24H26O4S10 — CID 10101224

IUPACmethyl 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
SMILESCOC(=O)C1=C(SCCCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C24H26O4S10/c1-11-12(2)32-21(31-11)23-35-15(17(25)27-5)19(37-23)29-9-7-8-10-30-20-16(18(26)28-6)36-24(38-20)22-33-13(3)14(4)34-22/h7-10H2,1-6H3
InChIKeyPVOJAYFBYQXNBO-UHFFFAOYSA-N
MW699.14 g/mol
LogP10.59
Rot. Bonds9

About 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

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 (PubChem CID 10101224) has the molecular formula C24H26O4S10 and a molecular weight of 699.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10101224
Molecular FormulaC24H26O4S10
Molecular Weight699.14 g/mol
Exact Mass697.90
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(SCCCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C24H26O4S10/c1-11-12(2)32-21(31-11)23-35-15(17(25)27-5)19(37-23)29-9-7-8-10-30-20-16(18(26)28-6)36-24(38-20)22-33-13(3)14(4)34-22/h7-10H2,1-6H3
InChIKeyPVOJAYFBYQXNBO-UHFFFAOYSA-N
XLogP10.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.14
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate
CID 3667730
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
ethyl 11-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]undecanoate
CID 14901621
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
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
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
CID 15417467
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101355998
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(SCCCCSC2=C(C(=O)OC)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of 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?
The InChIKey is PVOJAYFBYQXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S10/c1-11-12(2)32-21(31-11)23-35-15(17(25)27-5)19(37-23)29-9-7-8-10-30-20-16(18(26)28-6)36-24(38-20)22-33-13(3)14(4)34-22/h7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 699.14 g/mol, XLogP of 10.59, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10101224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).