2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione

C17H10O3S — CID 12996590

IUPAC2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1cc(CO)sc21
InChIInChI=1S/C17H10O3S/c18-8-10-7-9-5-6-13-14(17(9)21-10)16(20)12-4-2-1-3-11(12)15(13)19/h1-7,18H,8H2
InChIKeyZUWWOJKPFVQHMR-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.17
Rot. Bonds1

About 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione

2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione (PubChem CID 12996590) has the molecular formula C17H10O3S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione
PubChem CID12996590
Molecular FormulaC17H10O3S
Molecular Weight294.33 g/mol
Exact Mass294.04
IUPAC Name2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1cc(CO)sc21
InChIInChI=1S/C17H10O3S/c18-8-10-7-9-5-6-13-14(17(9)21-10)16(20)12-4-2-1-3-11(12)15(13)19/h1-7,18H,8H2
InChIKeyZUWWOJKPFVQHMR-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzo[c]fluoren-7-one
CID 22413
(7-bromo-1-benzothiophen-2-yl)methanol
CID 53396438
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
CID 158452185
CID 158452185
2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
benzo[b]fluorene-11-thione;benzo[c]fluoren-7-one
CID 159467800
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
ethane;bis(fluoren-9-one);methanol
CID 162250310
tris(fluoren-9-one);methane;methanol;propane
CID 158940113

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione?
The IUPAC name of 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione (CID 12996590) is 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione.
What is the SMILES notation for 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione?
The canonical SMILES for 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1cc(CO)sc21.
What is the InChIKey of 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione?
The InChIKey is ZUWWOJKPFVQHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O3S/c18-8-10-7-9-5-6-13-14(17(9)21-10)16(20)12-4-2-1-3-11(12)15(13)19/h1-7,18H,8H2.
What are the key properties of 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione?
2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione has a molecular weight of 294.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)naphtho[2,3-g][1]benzothiole-6,11-dione is sourced from PubChem (CID 12996590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).