[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C26H20S24 — CID 88543178

IUPAC[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC5=C(SCSC6=C(SCS5)SC(=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1
InChIInChI=1S/C26H20S24/c1-29-11-12(30-2)42-23(41-11)24-45-15-16(46-24)34-8-38-20-19(37-7-33-15)49-26(50-20)25-47-17-18(48-25)36-6-32-14-13(31-5-35-17)43-22(44-14)21-39-9(3-27)10(4-28)40-21/h27-28H,3-8H2,1-2H3
InChIKeyGRAPGRNZLFTEGE-UHFFFAOYSA-N
MW1102.05 g/mol
LogP18.40
Rot. Bonds4

About [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543178) has the molecular formula C26H20S24 and a molecular weight of 1102.05 g/mol. Its IUPAC name is [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543178
Molecular FormulaC26H20S24
Molecular Weight1102.05 g/mol
Exact Mass1099.49
IUPAC Name[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC5=C(SCSC6=C(SCS5)SC(=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1
InChIInChI=1S/C26H20S24/c1-29-11-12(30-2)42-23(41-11)24-45-15-16(46-24)34-8-38-20-19(37-7-33-15)49-26(50-20)25-47-17-18(48-25)36-6-32-14-13(31-5-35-17)43-22(44-14)21-39-9(3-27)10(4-28)40-21/h27-28H,3-8H2,1-2H3
InChIKeyGRAPGRNZLFTEGE-UHFFFAOYSA-N
XLogP18.40
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.05
LogP ≤ 518.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543178) is [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC5=C(SCSC6=C(SCS5)SC(=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1.
What is the InChIKey of [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is GRAPGRNZLFTEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S24/c1-29-11-12(30-2)42-23(41-11)24-45-15-16(46-24)34-8-38-20-19(37-7-33-15)49-26(50-20)25-47-17-18(48-25)36-6-32-14-13(31-5-35-17)43-22(44-14)21-39-9(3-27)10(4-28)40-21/h27-28H,3-8H2,1-2H3.
What are the key properties of [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1102.05 g/mol, XLogP of 18.40, 4 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[15-[15-[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)-dien-7-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).