2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole

C28H16S8 — CID 139077171

IUPAC2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/2C14H8S4/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h2*1-8H
InChIKeyJJHYRJXNMGWTHK-UHFFFAOYSA-N
MW608.97 g/mol
LogP11.82
Rot. Bonds

About 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole

2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (PubChem CID 139077171) has the molecular formula C28H16S8 and a molecular weight of 608.97 g/mol. Its IUPAC name is 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole.

Molecular Properties

Compound Name2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
PubChem CID139077171
Molecular FormulaC28H16S8
Molecular Weight608.97 g/mol
Exact Mass607.90
IUPAC Name2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/2C14H8S4/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h2*1-8H
InChIKeyJJHYRJXNMGWTHK-UHFFFAOYSA-N
XLogP11.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (CID 139077171) is 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole.
What is the SMILES notation for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The canonical SMILES for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole is c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The InChIKey is JJHYRJXNMGWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8S4/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h2*1-8H.
What are the key properties of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole has a molecular weight of 608.97 g/mol, XLogP of 11.82, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole is sourced from PubChem (CID 139077171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).