3,8-dichlorobenzo[c][1,2]benzodithiine

C12H6Cl2S2 — CID 3713861

IUPAC3,8-dichlorobenzo[c][1,2]benzodithiine
SMILESClc1ccc2c(c1)SSc1cc(Cl)ccc1-2
InChIInChI=1S/C12H6Cl2S2/c13-7-1-3-9-10-4-2-8(14)6-12(10)16-15-11(9)5-7/h1-6H
InChIKeyYEPGUJQRTYXIQZ-UHFFFAOYSA-N
MW285.22 g/mol
LogP5.77
Rot. Bonds

About 3,8-dichlorobenzo[c][1,2]benzodithiine

3,8-dichlorobenzo[c][1,2]benzodithiine (PubChem CID 3713861) has the molecular formula C12H6Cl2S2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3,8-dichlorobenzo[c][1,2]benzodithiine.

Molecular Properties

Compound Name3,8-dichlorobenzo[c][1,2]benzodithiine
PubChem CID3713861
Molecular FormulaC12H6Cl2S2
Molecular Weight285.22 g/mol
Exact Mass283.93
IUPAC Name3,8-dichlorobenzo[c][1,2]benzodithiine
SMILESClc1ccc2c(c1)SSc1cc(Cl)ccc1-2
InChIInChI=1S/C12H6Cl2S2/c13-7-1-3-9-10-4-2-8(14)6-12(10)16-15-11(9)5-7/h1-6H
InChIKeyYEPGUJQRTYXIQZ-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dichlorobenzo[c][1,2]benzodithiine?
The IUPAC name of 3,8-dichlorobenzo[c][1,2]benzodithiine (CID 3713861) is 3,8-dichlorobenzo[c][1,2]benzodithiine.
What is the SMILES notation for 3,8-dichlorobenzo[c][1,2]benzodithiine?
The canonical SMILES for 3,8-dichlorobenzo[c][1,2]benzodithiine is Clc1ccc2c(c1)SSc1cc(Cl)ccc1-2.
What is the InChIKey of 3,8-dichlorobenzo[c][1,2]benzodithiine?
The InChIKey is YEPGUJQRTYXIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2S2/c13-7-1-3-9-10-4-2-8(14)6-12(10)16-15-11(9)5-7/h1-6H.
What are the key properties of 3,8-dichlorobenzo[c][1,2]benzodithiine?
3,8-dichlorobenzo[c][1,2]benzodithiine has a molecular weight of 285.22 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dichlorobenzo[c][1,2]benzodithiine is sourced from PubChem (CID 3713861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).