2-chloronaphthalene-1,4-dione;sulfane

C10H7ClO2S — CID 174978325

IUPAC2-chloronaphthalene-1,4-dione;sulfane
SMILESO=C1C=C(Cl)C(=O)c2ccccc21.S
InChIInChI=1S/C10H5ClO2.H2S/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13;/h1-5H;1H2
InChIKeySINVKOKVLQFMPL-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.30
Rot. Bonds

About 2-chloronaphthalene-1,4-dione;sulfane

2-chloronaphthalene-1,4-dione;sulfane (PubChem CID 174978325) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-chloronaphthalene-1,4-dione;sulfane.

Molecular Properties

Compound Name2-chloronaphthalene-1,4-dione;sulfane
PubChem CID174978325
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name2-chloronaphthalene-1,4-dione;sulfane
SMILESO=C1C=C(Cl)C(=O)c2ccccc21.S
InChIInChI=1S/C10H5ClO2.H2S/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13;/h1-5H;1H2
InChIKeySINVKOKVLQFMPL-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloronaphthalene-1,4-dione;sulfane?
The IUPAC name of 2-chloronaphthalene-1,4-dione;sulfane (CID 174978325) is 2-chloronaphthalene-1,4-dione;sulfane.
What is the SMILES notation for 2-chloronaphthalene-1,4-dione;sulfane?
The canonical SMILES for 2-chloronaphthalene-1,4-dione;sulfane is O=C1C=C(Cl)C(=O)c2ccccc21.S.
What is the InChIKey of 2-chloronaphthalene-1,4-dione;sulfane?
The InChIKey is SINVKOKVLQFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClO2.H2S/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13;/h1-5H;1H2.
What are the key properties of 2-chloronaphthalene-1,4-dione;sulfane?
2-chloronaphthalene-1,4-dione;sulfane has a molecular weight of 226.68 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloronaphthalene-1,4-dione;sulfane is sourced from PubChem (CID 174978325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).