5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione

C13H8F4O3S — CID 10448669

IUPAC5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C13H8F4O3S/c1-4-11(19)5-6(12(20)13(4)21-3-2-18)8(15)10(17)9(16)7(5)14/h18H,2-3H2,1H3
InChIKeyWLTTWOPJBJOCSJ-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.62
Rot. Bonds3

About 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione

5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione (PubChem CID 10448669) has the molecular formula C13H8F4O3S and a molecular weight of 320.26 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione
PubChem CID10448669
Molecular FormulaC13H8F4O3S
Molecular Weight320.26 g/mol
Exact Mass320.01
IUPAC Name5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C13H8F4O3S/c1-4-11(19)5-6(12(20)13(4)21-3-2-18)8(15)10(17)9(16)7(5)14/h18H,2-3H2,1H3
InChIKeyWLTTWOPJBJOCSJ-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione?
The IUPAC name of 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione (CID 10448669) is 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione is CC1=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione?
The InChIKey is WLTTWOPJBJOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O3S/c1-4-11(19)5-6(12(20)13(4)21-3-2-18)8(15)10(17)9(16)7(5)14/h18H,2-3H2,1H3.
What are the key properties of 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione?
5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione has a molecular weight of 320.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10448669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).