7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

C18H16S16 — CID 129136474

IUPAC7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C18H16S16/c1-19-7-8(20-2)28-15(27-7)17-31-11-12(32-17)24-6-26-14-13(25-5-23-11)33-18(34-14)16-29-9(21-3)10(22-4)30-16/h5-6H2,1-4H3
InChIKeyYXYQUJLCSCGZQU-UHFFFAOYSA-N
MW745.40 g/mol
LogP12.98
Rot. Bonds4

About 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (PubChem CID 129136474) has the molecular formula C18H16S16 and a molecular weight of 745.40 g/mol. Its IUPAC name is 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.

Molecular Properties

Compound Name7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
PubChem CID129136474
Molecular FormulaC18H16S16
Molecular Weight745.40 g/mol
Exact Mass743.68
IUPAC Name7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C18H16S16/c1-19-7-8(20-2)28-15(27-7)17-31-11-12(32-17)24-6-26-14-13(25-5-23-11)33-18(34-14)16-29-9(21-3)10(22-4)30-16/h5-6H2,1-4H3
InChIKeyYXYQUJLCSCGZQU-UHFFFAOYSA-N
XLogP12.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.40
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The IUPAC name of 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (CID 129136474) is 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.
What is the SMILES notation for 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The canonical SMILES for 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is CSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1.
What is the InChIKey of 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The InChIKey is YXYQUJLCSCGZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16S16/c1-19-7-8(20-2)28-15(27-7)17-31-11-12(32-17)24-6-26-14-13(25-5-23-11)33-18(34-14)16-29-9(21-3)10(22-4)30-16/h5-6H2,1-4H3.
What are the key properties of 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene has a molecular weight of 745.40 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is sourced from PubChem (CID 129136474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).