2-methylprop-2-enoic acid;thioxanthen-9-one

C17H14O3S — CID 174860771

IUPAC2-methylprop-2-enoic acid;thioxanthen-9-one
SMILESC=C(C)C(=O)O.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C4H6O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyVTVYJRJXHDQIMB-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.06
Rot. Bonds1

About 2-methylprop-2-enoic acid;thioxanthen-9-one

2-methylprop-2-enoic acid;thioxanthen-9-one (PubChem CID 174860771) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;thioxanthen-9-one.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;thioxanthen-9-one
PubChem CID174860771
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-methylprop-2-enoic acid;thioxanthen-9-one
SMILESC=C(C)C(=O)O.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C4H6O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6)
InChIKeyVTVYJRJXHDQIMB-UHFFFAOYSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;thioxanthen-9-one
CID 159774057
aniline;thioxanthen-9-one
CID 157172339
N-(9-oxothioxanthen-3-yl)acetamide
CID 139971728
(9-oxothioxanthen-3-yl) acetate
CID 147267913
benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
CID 159668909
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
biphenylene;2-methylprop-2-enoic acid
CID 174864090
dibenzothiophene;formaldehyde
CID 20556925
[(9-oxothioxanthen-2-yl)amino] acetate
CID 175296260
2-(N-hydroxy-C-methylcarbonimidoyl)thioxanthen-9-one
CID 170993623
9-oxothioxanthene-3-carboxamide
CID 10848607
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;thioxanthen-9-one?
The IUPAC name of 2-methylprop-2-enoic acid;thioxanthen-9-one (CID 174860771) is 2-methylprop-2-enoic acid;thioxanthen-9-one.
What is the SMILES notation for 2-methylprop-2-enoic acid;thioxanthen-9-one?
The canonical SMILES for 2-methylprop-2-enoic acid;thioxanthen-9-one is C=C(C)C(=O)O.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 2-methylprop-2-enoic acid;thioxanthen-9-one?
The InChIKey is VTVYJRJXHDQIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS.C4H6O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-3(2)4(5)6/h1-8H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;thioxanthen-9-one?
2-methylprop-2-enoic acid;thioxanthen-9-one has a molecular weight of 298.36 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;thioxanthen-9-one is sourced from PubChem (CID 174860771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).