[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C26H16S24 — CID 88543190

IUPAC[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(CS)=C(CS)S7)S6)S4)S5)S2)S3)S1
InChIInChI=1S/C26H16S24/c1-29-9-10(30-2)38-17(37-9)20-45-25-26(46-20)50-22(49-25)19-41-13-14(42-19)34-6-32-12-11(31-5-33-13)39-18(40-12)21-47-23-24(48-21)44-16(43-23)15-35-7(3-27)8(4-28)36-15/h27-28H,3-6H2,1-2H3
InChIKeyYXLZBMJVWCUGMW-UHFFFAOYSA-N
MW1098.02 g/mol
LogP18.62
Rot. Bonds4

About [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543190) has the molecular formula C26H16S24 and a molecular weight of 1098.02 g/mol. Its IUPAC name is [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543190
Molecular FormulaC26H16S24
Molecular Weight1098.02 g/mol
Exact Mass1095.45
IUPAC Name[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(CS)=C(CS)S7)S6)S4)S5)S2)S3)S1
InChIInChI=1S/C26H16S24/c1-29-9-10(30-2)38-17(37-9)20-45-25-26(46-20)50-22(49-25)19-41-13-14(42-19)34-6-32-12-11(31-5-33-13)39-18(40-12)21-47-23-24(48-21)44-16(43-23)15-35-7(3-27)8(4-28)36-15/h27-28H,3-6H2,1-2H3
InChIKeyYXLZBMJVWCUGMW-UHFFFAOYSA-N
XLogP18.62
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.02
LogP ≤ 518.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-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-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543190) is [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(SC(=C7SC(CS)=C(CS)S7)S6)S4)S5)S2)S3)S1.
What is the InChIKey of [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is YXLZBMJVWCUGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S24/c1-29-9-10(30-2)38-17(37-9)20-45-25-26(46-20)50-22(49-25)19-41-13-14(42-19)34-6-32-12-11(31-5-33-13)39-18(40-12)21-47-23-24(48-21)44-16(43-23)15-35-7(3-27)8(4-28)36-15/h27-28H,3-6H2,1-2H3.
What are the key properties of [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1098.02 g/mol, XLogP of 18.62, 4 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][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]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).