2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione

C16H8Cl2O2S — CID 19909004

IUPAC2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione
SMILESO=C1C(Cl)=CC(=O)c2c(Sc3cccc(Cl)c3)cccc21
InChIInChI=1S/C16H8Cl2O2S/c17-9-3-1-4-10(7-9)21-14-6-2-5-11-15(14)13(19)8-12(18)16(11)20/h1-8H
InChIKeyZXALRAXZIJBLSM-UHFFFAOYSA-N
MW335.21 g/mol
LogP4.99
Rot. Bonds2

About 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione

2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 19909004) has the molecular formula C16H8Cl2O2S and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione
PubChem CID19909004
Molecular FormulaC16H8Cl2O2S
Molecular Weight335.21 g/mol
Exact Mass333.96
IUPAC Name2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione
SMILESO=C1C(Cl)=CC(=O)c2c(Sc3cccc(Cl)c3)cccc21
InChIInChI=1S/C16H8Cl2O2S/c17-9-3-1-4-10(7-9)21-14-6-2-5-11-15(14)13(19)8-12(18)16(11)20/h1-8H
InChIKeyZXALRAXZIJBLSM-UHFFFAOYSA-N
XLogP4.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione (CID 19909004) is 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione is O=C1C(Cl)=CC(=O)c2c(Sc3cccc(Cl)c3)cccc21.
What is the InChIKey of 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is ZXALRAXZIJBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O2S/c17-9-3-1-4-10(7-9)21-14-6-2-5-11-15(14)13(19)8-12(18)16(11)20/h1-8H.
What are the key properties of 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione?
2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 335.21 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-chlorophenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 19909004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).