(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene

C20H20S16 — CID 15474753

IUPAC(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCCSC4=C(SC)S/C(=C5/SC(SC)=C(SCCS3)S5)S4)S2)S1
InChIInChI=1S/C20H20S16/c1-21-9-10(22-2)30-17(29-9)20-35-15-16(36-20)28-8-6-26-14-12(24-4)32-19(34-14)18-31-11(23-3)13(33-18)25-5-7-27-15/h5-8H2,1-4H3/b19-18+
InChIKeyGRDYNPNNVHZRIS-VHEBQXMUSA-N
MW773.45 g/mol
LogP13.06
Rot. Bonds4

About (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene

(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene (PubChem CID 15474753) has the molecular formula C20H20S16 and a molecular weight of 773.45 g/mol. Its IUPAC name is (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene.

Molecular Properties

Compound Name(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene
PubChem CID15474753
Molecular FormulaC20H20S16
Molecular Weight773.45 g/mol
Exact Mass771.71
IUPAC Name(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCCSC4=C(SC)S/C(=C5/SC(SC)=C(SCCS3)S5)S4)S2)S1
InChIInChI=1S/C20H20S16/c1-21-9-10(22-2)30-17(29-9)20-35-15-16(36-20)28-8-6-26-14-12(24-4)32-19(34-14)18-31-11(23-3)13(33-18)25-5-7-27-15/h5-8H2,1-4H3/b19-18+
InChIKeyGRDYNPNNVHZRIS-VHEBQXMUSA-N
XLogP13.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.45
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene?
The IUPAC name of (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene (CID 15474753) is (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene.
What is the SMILES notation for (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene?
The canonical SMILES for (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene is CSC1=C(SC)SC(=C2SC3=C(SCCSC4=C(SC)S/C(=C5/SC(SC)=C(SCCS3)S5)S4)S2)S1.
What is the InChIKey of (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene?
The InChIKey is GRDYNPNNVHZRIS-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H20S16/c1-21-9-10(22-2)30-17(29-9)20-35-15-16(36-20)28-8-6-26-14-12(24-4)32-19(34-14)18-31-11(23-3)13(33-18)25-5-7-27-15/h5-8H2,1-4H3/b19-18+.
What are the key properties of (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene?
(1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene has a molecular weight of 773.45 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-12-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,20-bis(methylsulfanyl)-3,6,9,11,13,15,18,21,22,23-decathiatetracyclo[17.2.1.12,5.010,14]tricosa-1,4,10(14),19-tetraene is sourced from PubChem (CID 15474753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).