[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C18H16S16 — CID 88543176

About [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543176) has the molecular formula C18H16S16 and a molecular weight of 745.40 g/mol. Its IUPAC name is [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

• Compound Name: [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• PubChem CID: 88543176
• Molecular Formula: C18H16S16
• Molecular Weight: 745.40 g/mol
• Exact Mass: 743.68
• IUPAC Name: [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
• SMILES: CSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC(CS)=C(CS)S3)S4)S2)S1
• InChI: InChI=1S/C18H16S16/c1-21-9-10(22-2)30-17(29-9)18-33-13-14(34-18)26-6-24-12-11(23-5-25-13)31-16(32-12)15-27-7(3-19)8(4-20)28-15/h19-20H,3-6H2,1-2H3
• InChIKey: BOIQFJYDTRKFMZ-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 0.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.40
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The IUPAC name of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543176) is [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

What is the SMILES notation for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The canonical SMILES for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC3=C(SCSC4=C(SCS3)SC(=C3SC(CS)=C(CS)S3)S4)S2)S1.

What is the InChIKey of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

The InChIKey is BOIQFJYDTRKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16S16/c1-21-9-10(22-2)30-17(29-9)18-33-13-14(34-18)26-6-24-12-11(23-5-25-13)31-16(32-12)15-27-7(3-19)8(4-20)28-15/h19-20H,3-6H2,1-2H3.

What are the key properties of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?

[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 745.40 g/mol, XLogP of 12.20, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).