2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole

C14H10S4 — CID 118374080

IUPAC2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
SMILESC1=C2SC(=C3Sc4ccccc4S3)SC2=CCC1
InChIInChI=1S/C14H10S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-2,5-8H,3-4H2
InChIKeySPFRURGLTDIUIH-UHFFFAOYSA-N
MW306.50 g/mol
LogP6.05
Rot. Bonds

About 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole

2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (PubChem CID 118374080) has the molecular formula C14H10S4 and a molecular weight of 306.50 g/mol. Its IUPAC name is 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole.

Molecular Properties

Compound Name2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
PubChem CID118374080
Molecular FormulaC14H10S4
Molecular Weight306.50 g/mol
Exact Mass305.97
IUPAC Name2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
SMILESC1=C2SC(=C3Sc4ccccc4S3)SC2=CCC1
InChIInChI=1S/C14H10S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-2,5-8H,3-4H2
InChIKeySPFRURGLTDIUIH-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The IUPAC name of 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (CID 118374080) is 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole.
What is the SMILES notation for 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The canonical SMILES for 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole is C1=C2SC(=C3Sc4ccccc4S3)SC2=CCC1.
What is the InChIKey of 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
The InChIKey is SPFRURGLTDIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-2,5-8H,3-4H2.
What are the key properties of 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole?
2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole has a molecular weight of 306.50 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole is sourced from PubChem (CID 118374080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).