2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one

C18H18O3S — CID 167338748

IUPAC2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one
SMILESCc1cc2sc3ccccc3c(=O)c2cc1OCCCCO
InChIInChI=1S/C18H18O3S/c1-12-10-17-14(11-15(12)21-9-5-4-8-19)18(20)13-6-2-3-7-16(13)22-17/h2-3,6-7,10-11,19H,4-5,8-9H2,1H3
InChIKeyYAAQLGAEKNJCNC-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.87
Rot. Bonds5

About 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one

2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one (PubChem CID 167338748) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one.

Molecular Properties

Compound Name2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one
PubChem CID167338748
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one
SMILESCc1cc2sc3ccccc3c(=O)c2cc1OCCCCO
InChIInChI=1S/C18H18O3S/c1-12-10-17-14(11-15(12)21-9-5-4-8-19)18(20)13-6-2-3-7-16(13)22-17/h2-3,6-7,10-11,19H,4-5,8-9H2,1H3
InChIKeyYAAQLGAEKNJCNC-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one?
The IUPAC name of 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one (CID 167338748) is 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one.
What is the SMILES notation for 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one?
The canonical SMILES for 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one is Cc1cc2sc3ccccc3c(=O)c2cc1OCCCCO.
What is the InChIKey of 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one?
The InChIKey is YAAQLGAEKNJCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-12-10-17-14(11-15(12)21-9-5-4-8-19)18(20)13-6-2-3-7-16(13)22-17/h2-3,6-7,10-11,19H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one?
2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one has a molecular weight of 314.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one is sourced from PubChem (CID 167338748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).