2-chloro-3-ethylsulfanylnaphthalene-1,4-dione

C12H9ClO2S — CID 2728933

IUPAC2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
SMILESCCSC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9ClO2S/c1-2-16-12-9(13)10(14)7-5-3-4-6-8(7)11(12)15/h3-6H,2H2,1H3
InChIKeyUOESLWNOJMFJKG-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione

2-chloro-3-ethylsulfanylnaphthalene-1,4-dione (PubChem CID 2728933) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
PubChem CID2728933
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
SMILESCCSC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9ClO2S/c1-2-16-12-9(13)10(14)7-5-3-4-6-8(7)11(12)15/h3-6H,2H2,1H3
InChIKeyUOESLWNOJMFJKG-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.27
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-3-ethylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione (CID 2728933) is 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione is CCSC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione?
The InChIKey is UOESLWNOJMFJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c1-2-16-12-9(13)10(14)7-5-3-4-6-8(7)11(12)15/h3-6H,2H2,1H3.
What are the key properties of 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione?
2-chloro-3-ethylsulfanylnaphthalene-1,4-dione has a molecular weight of 252.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 2728933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).