1-butylsulfanyl-4-hydroxyanthracene-9,10-dione

C18H16O3S — CID 18970642

IUPAC1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
SMILESCCCCSc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O3S/c1-2-3-10-22-14-9-8-13(19)15-16(14)18(21)12-7-5-4-6-11(12)17(15)20/h4-9,19H,2-3,10H2,1H3
InChIKeyPLZOAKHFVYJVCM-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.06
Rot. Bonds4

About 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione

1-butylsulfanyl-4-hydroxyanthracene-9,10-dione (PubChem CID 18970642) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
PubChem CID18970642
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
SMILESCCCCSc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O3S/c1-2-3-10-22-14-9-8-13(19)15-16(14)18(21)12-7-5-4-6-11(12)17(15)20/h4-9,19H,2-3,10H2,1H3
InChIKeyPLZOAKHFVYJVCM-UHFFFAOYSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione (CID 18970642) is 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione is CCCCSc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione?
The InChIKey is PLZOAKHFVYJVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-2-3-10-22-14-9-8-13(19)15-16(14)18(21)12-7-5-4-6-11(12)17(15)20/h4-9,19H,2-3,10H2,1H3.
What are the key properties of 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione?
1-butylsulfanyl-4-hydroxyanthracene-9,10-dione has a molecular weight of 312.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 18970642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).