4a,7-dihydrobenzo[c][1,5]benzodithiocine

C14H12S2 — CID 90921207

IUPAC4a,7-dihydrobenzo[c][1,5]benzodithiocine
SMILESC1=CCC2=CSC3C=CC=CC3=CSC2=C1
InChIInChI=1S/C14H12S2/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16-13/h1-5,7-10,13H,6H2
InChIKeyFIJXYPJXASYCQK-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.57
Rot. Bonds

About 4a,7-dihydrobenzo[c][1,5]benzodithiocine

4a,7-dihydrobenzo[c][1,5]benzodithiocine (PubChem CID 90921207) has the molecular formula C14H12S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4a,7-dihydrobenzo[c][1,5]benzodithiocine.

Molecular Properties

Compound Name4a,7-dihydrobenzo[c][1,5]benzodithiocine
PubChem CID90921207
Molecular FormulaC14H12S2
Molecular Weight244.38 g/mol
Exact Mass244.04
IUPAC Name4a,7-dihydrobenzo[c][1,5]benzodithiocine
SMILESC1=CCC2=CSC3C=CC=CC3=CSC2=C1
InChIInChI=1S/C14H12S2/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16-13/h1-5,7-10,13H,6H2
InChIKeyFIJXYPJXASYCQK-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,7-dihydrobenzo[c][1,5]benzodithiocine?
The IUPAC name of 4a,7-dihydrobenzo[c][1,5]benzodithiocine (CID 90921207) is 4a,7-dihydrobenzo[c][1,5]benzodithiocine.
What is the SMILES notation for 4a,7-dihydrobenzo[c][1,5]benzodithiocine?
The canonical SMILES for 4a,7-dihydrobenzo[c][1,5]benzodithiocine is C1=CCC2=CSC3C=CC=CC3=CSC2=C1.
What is the InChIKey of 4a,7-dihydrobenzo[c][1,5]benzodithiocine?
The InChIKey is FIJXYPJXASYCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S2/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16-13/h1-5,7-10,13H,6H2.
What are the key properties of 4a,7-dihydrobenzo[c][1,5]benzodithiocine?
4a,7-dihydrobenzo[c][1,5]benzodithiocine has a molecular weight of 244.38 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7-dihydrobenzo[c][1,5]benzodithiocine is sourced from PubChem (CID 90921207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).