3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid

C17H14O5S — CID 130294797

IUPAC3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid
SMILESO=C(O)C(CO)(CO)c1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H14O5S/c18-8-17(9-19,16(21)22)10-5-6-14-12(7-10)15(20)11-3-1-2-4-13(11)23-14/h1-7,18-19H,8-9H2,(H,21,22)
InChIKeyZNUVNLVDILTYRS-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.72
Rot. Bonds4

About 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid

3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid (PubChem CID 130294797) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid
PubChem CID130294797
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid
SMILESO=C(O)C(CO)(CO)c1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H14O5S/c18-8-17(9-19,16(21)22)10-5-6-14-12(7-10)15(20)11-3-1-2-4-13(11)23-14/h1-7,18-19H,8-9H2,(H,21,22)
InChIKeyZNUVNLVDILTYRS-UHFFFAOYSA-N
XLogP1.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylthioxanthen-9-one
CID 15593710
2-(9,10-dioxoanthracen-2-yl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
CID 130294759
N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
CID 5300075
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-phenylsulfanylthioxanthen-9-one
CID 66915289
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
[(9-oxothioxanthen-2-yl)amino] acetate
CID 175296260
2,2-dimethyl-N-[2-oxo-2-[(9-oxothioxanthen-2-yl)amino]ethyl]propanamide
CID 164708363

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid (CID 130294797) is 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid is O=C(O)C(CO)(CO)c1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid?
The InChIKey is ZNUVNLVDILTYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c18-8-17(9-19,16(21)22)10-5-6-14-12(7-10)15(20)11-3-1-2-4-13(11)23-14/h1-7,18-19H,8-9H2,(H,21,22).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid?
3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid has a molecular weight of 330.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid is sourced from PubChem (CID 130294797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).