(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate

C16H12O3S — CID 68788509

IUPAC(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C16H12O3S/c1-2-16(17)19-13-8-7-12-9-11-5-3-4-6-14(11)20(18)15(12)10-13/h2-8,10H,1,9H2
InChIKeySMKVYASBQMOZIQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.85
Rot. Bonds2

About (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate

(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate (PubChem CID 68788509) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate
PubChem CID68788509
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C16H12O3S/c1-2-16(17)19-13-8-7-12-9-11-5-3-4-6-14(11)20(18)15(12)10-13/h2-8,10H,1,9H2
InChIKeySMKVYASBQMOZIQ-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-(4-prop-2-enoyloxyphenyl)-10H-anthracen-9-yl]phenyl] prop-2-enoate
CID 140948284
2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate
CID 67764157
2-methoxy-9H-thioxanthene 10-oxide
CID 640900
(2-oxo-3H-1-benzofuran-5-yl) prop-2-enoate
CID 59090463
(2-oxo-3H-1-benzofuran-6-yl) prop-2-enoate
CID 147653737
3-methyl-9H-thioxanthene 10-oxide
CID 66885365
(6-phenyl-7,8-dihydronaphthalen-2-yl) prop-2-enoate
CID 155221961
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
2-propoxy-9H-thioxanthene 10-oxide
CID 67057427
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
oxirane;phenyl prop-2-enoate
CID 87443709
10-oxo-9H-thioxanthene-3-carbonitrile
CID 70623834

Frequently Asked Questions

What is the IUPAC name of (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate?
The IUPAC name of (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate (CID 68788509) is (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate.
What is the SMILES notation for (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate?
The canonical SMILES for (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)S(=O)c1ccccc1C2.
What is the InChIKey of (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate?
The InChIKey is SMKVYASBQMOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-2-16(17)19-13-8-7-12-9-11-5-3-4-6-14(11)20(18)15(12)10-13/h2-8,10H,1,9H2.
What are the key properties of (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate?
(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate has a molecular weight of 284.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxo-9H-thioxanthen-3-yl) prop-2-enoate is sourced from PubChem (CID 68788509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).