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

C22H20S16 — CID 88543171

IUPAC[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC(CS)=C(CS)S3)S4)S2)S1
InChIInChI=1S/C22H20S16/c1-25-17-18(26-2)34-14(33-17)5-6-16-37-21-22(38-16)30-10-28-20-19(27-9-29-21)35-15(36-20)4-3-13-31-11(7-23)12(8-24)32-13/h3-6,23-24H,7-10H2,1-2H3/b15-4-,16-6+
InChIKeyCGGNENBIXNOUCS-SZMRABJISA-N
MW797.47 g/mol
LogP13.31
Rot. Bonds6

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

[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543171) has the molecular formula C22H20S16 and a molecular weight of 797.47 g/mol. Its IUPAC name is [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543171
Molecular FormulaC22H20S16
Molecular Weight797.47 g/mol
Exact Mass795.71
IUPAC Name[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC(CS)=C(CS)S3)S4)S2)S1
InChIInChI=1S/C22H20S16/c1-25-17-18(26-2)34-14(33-17)5-6-16-37-21-22(38-16)30-10-28-20-19(27-9-29-21)35-15(36-20)4-3-13-31-11(7-23)12(8-24)32-13/h3-6,23-24H,7-10H2,1-2H3/b15-4-,16-6+
InChIKeyCGGNENBIXNOUCS-SZMRABJISA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.47
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[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]-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-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543171) is [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=CC=C2SC3=C(SCSC4=C(SCS3)SC(=CC=C3SC(CS)=C(CS)S3)S4)S2)S1.
What is the InChIKey of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is CGGNENBIXNOUCS-SZMRABJISA-N. The full InChI is InChI=1S/C22H20S16/c1-25-17-18(26-2)34-14(33-17)5-6-16-37-21-22(38-16)30-10-28-20-19(27-9-29-21)35-15(36-20)4-3-13-31-11(7-23)12(8-24)32-13/h3-6,23-24H,7-10H2,1-2H3/b15-4-,16-6+.
What are the key properties of [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 797.47 g/mol, XLogP of 13.31, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[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]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).