3,4-dichlorocoronene-1,2-dithiol

C24H10Cl2S2 — CID 167515633

IUPAC3,4-dichlorocoronene-1,2-dithiol
SMILESSc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H
InChIKeyKGUVGHQVAXOEQH-UHFFFAOYSA-N
MW433.38 g/mol
LogP8.80
Rot. Bonds

About 3,4-dichlorocoronene-1,2-dithiol

3,4-dichlorocoronene-1,2-dithiol (PubChem CID 167515633) has the molecular formula C24H10Cl2S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3,4-dichlorocoronene-1,2-dithiol.

Molecular Properties

Compound Name3,4-dichlorocoronene-1,2-dithiol
PubChem CID167515633
Molecular FormulaC24H10Cl2S2
Molecular Weight433.38 g/mol
Exact Mass431.96
IUPAC Name3,4-dichlorocoronene-1,2-dithiol
SMILESSc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H
InChIKeyKGUVGHQVAXOEQH-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorocoronene-1,2-dithiol?
The IUPAC name of 3,4-dichlorocoronene-1,2-dithiol (CID 167515633) is 3,4-dichlorocoronene-1,2-dithiol.
What is the SMILES notation for 3,4-dichlorocoronene-1,2-dithiol?
The canonical SMILES for 3,4-dichlorocoronene-1,2-dithiol is Sc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 3,4-dichlorocoronene-1,2-dithiol?
The InChIKey is KGUVGHQVAXOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H.
What are the key properties of 3,4-dichlorocoronene-1,2-dithiol?
3,4-dichlorocoronene-1,2-dithiol has a molecular weight of 433.38 g/mol, XLogP of 8.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorocoronene-1,2-dithiol is sourced from PubChem (CID 167515633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).