4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one

C21H24ClNO4S — CID 71272124

IUPAC4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
SMILESNC(CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C21H24ClNO4S/c22-15-6-7-16(27-13-3-8-21(23,9-11-24)10-12-25)20-18(15)19(26)14-4-1-2-5-17(14)28-20/h1-2,4-7,24-25H,3,8-13,23H2
InChIKeyPJAMSMPWKJKLBI-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.69
Rot. Bonds9

About 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one

4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one (PubChem CID 71272124) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one.

Molecular Properties

Compound Name4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
PubChem CID71272124
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
SMILESNC(CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C21H24ClNO4S/c22-15-6-7-16(27-13-3-8-21(23,9-11-24)10-12-25)20-18(15)19(26)14-4-1-2-5-17(14)28-20/h1-2,4-7,24-25H,3,8-13,23H2
InChIKeyPJAMSMPWKJKLBI-UHFFFAOYSA-N
XLogP3.69
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
CID 69083132
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
CID 174796208
1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one
CID 167670841
4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
sodium 1-chloro-9-oxothioxanthen-4-olate
CID 140620629
1-chloro-4-propoxysulfanylthioxanthen-9-one
CID 141202324
3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one
CID 175628380
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
CID 167338730
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
CID 11961429
1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate
CID 90352332
1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
CID 160903082

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one?
The IUPAC name of 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one (CID 71272124) is 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one.
What is the SMILES notation for 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one?
The canonical SMILES for 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one is NC(CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one?
The InChIKey is PJAMSMPWKJKLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c22-15-6-7-16(27-13-3-8-21(23,9-11-24)10-12-25)20-18(15)19(26)14-4-1-2-5-17(14)28-20/h1-2,4-7,24-25H,3,8-13,23H2.
What are the key properties of 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one?
4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one has a molecular weight of 421.95 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one is sourced from PubChem (CID 71272124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).