5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione

C14H10O3S — CID 70881497

IUPAC5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2cccc(SO)c2C(=O)C2C=CC=CC12
InChIInChI=1S/C14H10O3S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)18-17/h1-9,17H
InChIKeyJPMJABIICRTKDQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.99
Rot. Bonds1

About 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione

5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 70881497) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione
PubChem CID70881497
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2cccc(SO)c2C(=O)C2C=CC=CC12
InChIInChI=1S/C14H10O3S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)18-17/h1-9,17H
InChIKeyJPMJABIICRTKDQ-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione (CID 70881497) is 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione is O=C1c2cccc(SO)c2C(=O)C2C=CC=CC12.
What is the InChIKey of 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is JPMJABIICRTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)18-17/h1-9,17H.
What are the key properties of 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione?
5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 258.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxysulfanyl-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 70881497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).