2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one

C20H22O3S — CID 167338730

IUPAC2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
SMILESCc1c(OCCCCO)c(C)c2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C20H22O3S/c1-12-13(2)20-17(14(3)19(12)23-11-7-6-10-21)18(22)15-8-4-5-9-16(15)24-20/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyDVFHRGSEHUFFPH-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.49
Rot. Bonds5

About 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one

2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one (PubChem CID 167338730) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one.

Molecular Properties

Compound Name2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
PubChem CID167338730
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
SMILESCc1c(OCCCCO)c(C)c2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C20H22O3S/c1-12-13(2)20-17(14(3)19(12)23-11-7-6-10-21)18(22)15-8-4-5-9-16(15)24-20/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyDVFHRGSEHUFFPH-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.49
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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Related Compounds

2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one
CID 167338748
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-amino-1-methylthioxanthen-9-one
CID 10444372
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
6-[10-(6-hydroxyhexoxy)anthracen-9-yl]oxyhexan-1-ol
CID 153326321
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
CID 71272124
3,4-dimethylthioxanthen-9-one
CID 13113961
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one?
The IUPAC name of 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one (CID 167338730) is 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one.
What is the SMILES notation for 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one?
The canonical SMILES for 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one is Cc1c(OCCCCO)c(C)c2c(=O)c3ccccc3sc2c1C.
What is the InChIKey of 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one?
The InChIKey is DVFHRGSEHUFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-12-13(2)20-17(14(3)19(12)23-11-7-6-10-21)18(22)15-8-4-5-9-16(15)24-20/h4-5,8-9,21H,6-7,10-11H2,1-3H3.
What are the key properties of 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one?
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one has a molecular weight of 342.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one is sourced from PubChem (CID 167338730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).