2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione

C17H11FO3S — CID 6481307

IUPAC2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1cccc(F)c1)=CC2=O
InChIInChI=1S/C17H11FO3S/c1-21-14-7-3-6-12-13(19)9-15(17(20)16(12)14)22-11-5-2-4-10(18)8-11/h2-9H,1H3
InChIKeyJTSQPWDQRREAKV-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.89
Rot. Bonds3

About 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione

2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione (PubChem CID 6481307) has the molecular formula C17H11FO3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
PubChem CID6481307
Molecular FormulaC17H11FO3S
Molecular Weight314.34 g/mol
Exact Mass314.04
IUPAC Name2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(Sc1cccc(F)c1)=CC2=O
InChIInChI=1S/C17H11FO3S/c1-21-14-7-3-6-12-13(19)9-15(17(20)16(12)14)22-11-5-2-4-10(18)8-11/h2-9H,1H3
InChIKeyJTSQPWDQRREAKV-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.89
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

5-Methoxy-2-methylnaphthalene-1,4-dione
CID 185478
1-Methoxy-9,10-anthracenedione
CID 6707
1,4-Naphthalenedione, 5-(phenylmethoxy)-
CID 5314033
9,10-Anthracenedione, 1,5-dimethoxy-
CID 22952
2-Methoxythioxanthone
CID 617984
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
2-[[4-[4-(2-Fluoroethoxy)butyl]phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756065
2-[[4-(2-Fluoroethoxymethyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756067
1,4-Naphthalenedione, 5-methoxy-
CID 123220
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione (CID 6481307) is 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione is COc1cccc2c1C(=O)C(Sc1cccc(F)c1)=CC2=O.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
The InChIKey is JTSQPWDQRREAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO3S/c1-21-14-7-3-6-12-13(19)9-15(17(20)16(12)14)22-11-5-2-4-10(18)8-11/h2-9H,1H3.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione?
2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione has a molecular weight of 314.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 6481307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).