4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one

C18H19NO2S — CID 15728744

IUPAC4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one
SMILESCN1CCC(C2(O)c3ccccc3C(=O)c3sccc32)CC1
InChIInChI=1S/C18H19NO2S/c1-19-9-6-12(7-10-19)18(21)14-5-3-2-4-13(14)16(20)17-15(18)8-11-22-17/h2-5,8,11-12,21H,6-7,9-10H2,1H3
InChIKeyIOSFFGLBWOTHOU-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.87
Rot. Bonds1

About 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one

4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one (PubChem CID 15728744) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one.

Molecular Properties

Compound Name4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one
PubChem CID15728744
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one
SMILESCN1CCC(C2(O)c3ccccc3C(=O)c3sccc32)CC1
InChIInChI=1S/C18H19NO2S/c1-19-9-6-12(7-10-19)18(21)14-5-3-2-4-13(14)16(20)17-15(18)8-11-22-17/h2-5,8,11-12,21H,6-7,9-10H2,1H3
InChIKeyIOSFFGLBWOTHOU-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one?
The IUPAC name of 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one (CID 15728744) is 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one.
What is the SMILES notation for 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one?
The canonical SMILES for 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one is CN1CCC(C2(O)c3ccccc3C(=O)c3sccc32)CC1.
What is the InChIKey of 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one?
The InChIKey is IOSFFGLBWOTHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19-9-6-12(7-10-19)18(21)14-5-3-2-4-13(14)16(20)17-15(18)8-11-22-17/h2-5,8,11-12,21H,6-7,9-10H2,1H3.
What are the key properties of 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one?
4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one has a molecular weight of 313.42 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1-methylpiperidin-4-yl)benzo[f][1]benzothiol-9-one is sourced from PubChem (CID 15728744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).