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

C32H26S24 — CID 88543174

IUPAC[2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC5=C(SCSC6=C(SCS5)SC(=CC=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1
InChIInChI=1S/C32H26S24/c1-35-23-24(36-2)48-18(47-23)5-6-20-51-27-28(52-20)40-14-44-32-31(43-13-39-27)55-22(56-32)8-7-21-53-29-30(54-21)42-12-38-26-25(37-11-41-29)49-19(50-26)4-3-17-45-15(9-33)16(10-34)46-17/h3-8,33-34H,9-14H2,1-2H3/b19-4-,20-6-,21-7+,22-8+
InChIKeyOOUCWXIYLGLDGN-MYMVFSKASA-N
MW1180.17 g/mol
LogP20.07
Rot. Bonds7

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

[2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543174) has the molecular formula C32H26S24 and a molecular weight of 1180.17 g/mol. Its IUPAC name is [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543174
Molecular FormulaC32H26S24
Molecular Weight1180.17 g/mol
Exact Mass1177.53
IUPAC Name[2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC5=C(SCSC6=C(SCS5)SC(=CC=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1
InChIInChI=1S/C32H26S24/c1-35-23-24(36-2)48-18(47-23)5-6-20-51-27-28(52-20)40-14-44-32-31(43-13-39-27)55-22(56-32)8-7-21-53-29-30(54-21)42-12-38-26-25(37-11-41-29)49-19(50-26)4-3-17-45-15(9-33)16(10-34)46-17/h3-8,33-34H,9-14H2,1-2H3/b19-4-,20-6-,21-7+,22-8+
InChIKeyOOUCWXIYLGLDGN-MYMVFSKASA-N
XLogP20.07
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.17
LogP ≤ 520.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543174) is [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC5=C(SCSC6=C(SCS5)SC(=CC=C5SC(CS)=C(CS)S5)S6)S3)S4)S2)S1.
What is the InChIKey of [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is OOUCWXIYLGLDGN-MYMVFSKASA-N. The full InChI is InChI=1S/C32H26S24/c1-35-23-24(36-2)48-18(47-23)5-6-20-51-27-28(52-20)40-14-44-32-31(43-13-39-27)55-22(56-32)8-7-21-53-29-30(54-21)42-12-38-26-25(37-11-41-29)49-19(50-26)4-3-17-45-15(9-33)16(10-34)46-17/h3-8,33-34H,9-14H2,1-2H3/b19-4-,20-6-,21-7+,22-8+.
What are the key properties of [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 1180.17 g/mol, XLogP of 20.07, 7 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[15-[2-[15-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]ethylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).