2,4,5,7-tetrachloronaphthalene-1,8-dithiol

C10H4Cl4S2 — CID 102579007

IUPAC2,4,5,7-tetrachloronaphthalene-1,8-dithiol
SMILESSc1c(Cl)cc(Cl)c2c(Cl)cc(Cl)c(S)c12
InChIInChI=1S/C10H4Cl4S2/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,15-16H
InChIKeyQCEQGTFLEMVUEZ-UHFFFAOYSA-N
MW330.09 g/mol
LogP6.03
Rot. Bonds

About 2,4,5,7-tetrachloronaphthalene-1,8-dithiol

2,4,5,7-tetrachloronaphthalene-1,8-dithiol (PubChem CID 102579007) has the molecular formula C10H4Cl4S2 and a molecular weight of 330.09 g/mol. Its IUPAC name is 2,4,5,7-tetrachloronaphthalene-1,8-dithiol.

Molecular Properties

Compound Name2,4,5,7-tetrachloronaphthalene-1,8-dithiol
PubChem CID102579007
Molecular FormulaC10H4Cl4S2
Molecular Weight330.09 g/mol
Exact Mass327.85
IUPAC Name2,4,5,7-tetrachloronaphthalene-1,8-dithiol
SMILESSc1c(Cl)cc(Cl)c2c(Cl)cc(Cl)c(S)c12
InChIInChI=1S/C10H4Cl4S2/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,15-16H
InChIKeyQCEQGTFLEMVUEZ-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.09
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7-tetrachloronaphthalene-1,8-dithiol?
The IUPAC name of 2,4,5,7-tetrachloronaphthalene-1,8-dithiol (CID 102579007) is 2,4,5,7-tetrachloronaphthalene-1,8-dithiol.
What is the SMILES notation for 2,4,5,7-tetrachloronaphthalene-1,8-dithiol?
The canonical SMILES for 2,4,5,7-tetrachloronaphthalene-1,8-dithiol is Sc1c(Cl)cc(Cl)c2c(Cl)cc(Cl)c(S)c12.
What is the InChIKey of 2,4,5,7-tetrachloronaphthalene-1,8-dithiol?
The InChIKey is QCEQGTFLEMVUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl4S2/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,15-16H.
What are the key properties of 2,4,5,7-tetrachloronaphthalene-1,8-dithiol?
2,4,5,7-tetrachloronaphthalene-1,8-dithiol has a molecular weight of 330.09 g/mol, XLogP of 6.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7-tetrachloronaphthalene-1,8-dithiol is sourced from PubChem (CID 102579007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).