2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]

C17H12S16 — CID 15347718

IUPAC2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC2(S3)SC3=C(SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C17H12S16/c1-18-5-6(19-2)23-9(22-5)11-26-13-14(27-11)31-17(30-13)32-15-16(33-17)29-12(28-15)10-24-7(20-3)8(21-4)25-10/h1-4H3
InChIKeyKXSRPRCYADWISY-UHFFFAOYSA-N
MW729.35 g/mol
LogP12.69
Rot. Bonds4

About 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]

2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] (PubChem CID 15347718) has the molecular formula C17H12S16 and a molecular weight of 729.35 g/mol. Its IUPAC name is 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole].

Molecular Properties

Compound Name2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]
PubChem CID15347718
Molecular FormulaC17H12S16
Molecular Weight729.35 g/mol
Exact Mass727.65
IUPAC Name2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC2(S3)SC3=C(SC(=C4SC(SC)=C(SC)S4)S3)S2)S1
InChIInChI=1S/C17H12S16/c1-18-5-6(19-2)23-9(22-5)11-26-13-14(27-11)31-17(30-13)32-15-16(33-17)29-12(28-15)10-24-7(20-3)8(21-4)25-10/h1-4H3
InChIKeyKXSRPRCYADWISY-UHFFFAOYSA-N
XLogP12.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.35
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]?
The IUPAC name of 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] (CID 15347718) is 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole].
What is the SMILES notation for 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]?
The canonical SMILES for 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] is CSC1=C(SC)SC(=C2SC3=C(S2)SC2(S3)SC3=C(SC(=C4SC(SC)=C(SC)S4)S3)S2)S1.
What is the InChIKey of 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]?
The InChIKey is KXSRPRCYADWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12S16/c1-18-5-6(19-2)23-9(22-5)11-26-13-14(27-11)31-17(30-13)32-15-16(33-17)29-12(28-15)10-24-7(20-3)8(21-4)25-10/h1-4H3.
What are the key properties of 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole]?
2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] has a molecular weight of 729.35 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,5'-spirobi[[1,3]dithiolo[4,5-d][1,3]dithiole] is sourced from PubChem (CID 15347718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).