methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

C22H16O4S4 — CID 12007614

IUPACmethyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)S/C(=C2\SC(C(=O)OC)=C(c3ccccc3)S2)S1
InChIInChI=1S/C22H16O4S4/c1-25-19(23)17-15(13-9-5-3-6-10-13)27-21(29-17)22-28-16(14-11-7-4-8-12-14)18(30-22)20(24)26-2/h3-12H,1-2H3/b22-21+
InChIKeyIVEBBECJIYMQKP-QURGRASLSA-N
MW472.63 g/mol
LogP6.16
Rot. Bonds4

About methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 12007614) has the molecular formula C22H16O4S4 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID12007614
Molecular FormulaC22H16O4S4
Molecular Weight472.63 g/mol
Exact Mass471.99
IUPAC Namemethyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)S/C(=C2\SC(C(=O)OC)=C(c3ccccc3)S2)S1
InChIInChI=1S/C22H16O4S4/c1-25-19(23)17-15(13-9-5-3-6-10-13)27-21(29-17)22-28-16(14-11-7-4-8-12-14)18(30-22)20(24)26-2/h3-12H,1-2H3/b22-21+
InChIKeyIVEBBECJIYMQKP-QURGRASLSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 12007614) is methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(c2ccccc2)S/C(=C2\SC(C(=O)OC)=C(c3ccccc3)S2)S1.
What is the InChIKey of methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is IVEBBECJIYMQKP-QURGRASLSA-N. The full InChI is InChI=1S/C22H16O4S4/c1-25-19(23)17-15(13-9-5-3-6-10-13)27-21(29-17)22-28-16(14-11-7-4-8-12-14)18(30-22)20(24)26-2/h3-12H,1-2H3/b22-21+.
What are the key properties of methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 12007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).