2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione

C17H11ClO3S — CID 6481306

IUPAC2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H11ClO3S/c1-21-14-4-2-3-12-13(19)9-15(17(20)16(12)14)22-11-7-5-10(18)6-8-11/h2-9H,1H3
InChIKeyMRPBYCGLLGNORC-UHFFFAOYSA-N
MW330.79 g/mol
LogP4.40
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione

2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione (PubChem CID 6481306) has the molecular formula C17H11ClO3S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
PubChem CID6481306
Molecular FormulaC17H11ClO3S
Molecular Weight330.79 g/mol
Exact Mass330.01
IUPAC Name2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H11ClO3S/c1-21-14-4-2-3-12-13(19)9-15(17(20)16(12)14)22-11-7-5-10(18)6-8-11/h2-9H,1H3
InChIKeyMRPBYCGLLGNORC-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
CID 6481305
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
1,5-dimethoxyfluoren-9-one
CID 19594782
8-methoxy-2-prop-2-enoylnaphthalene-1,4-dione
CID 14377957
5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 10446994
(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one
CID 132577939
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
1-(2,5-dichlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567837
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
2-(4-chloro-2-nitrophenyl)-1,3-dimethoxybenzene
CID 56650404
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione (CID 6481306) is 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione is COc1cccc2c1C(=O)C(Sc1ccc(Cl)cc1)=CC2=O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The InChIKey is MRPBYCGLLGNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3S/c1-21-14-4-2-3-12-13(19)9-15(17(20)16(12)14)22-11-7-5-10(18)6-8-11/h2-9H,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione has a molecular weight of 330.79 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 6481306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).