8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C18H10O3S — CID 4670609

IUPAC8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Sc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H10O3S/c19-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(20)21-17/h1-10H
InChIKeyAKJAMPYYZKXELD-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.30
Rot. Bonds2

About 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 4670609) has the molecular formula C18H10O3S and a molecular weight of 306.34 g/mol. Its IUPAC name is 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID4670609
Molecular FormulaC18H10O3S
Molecular Weight306.34 g/mol
Exact Mass306.04
IUPAC Name8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Sc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H10O3S/c19-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(20)21-17/h1-10H
InChIKeyAKJAMPYYZKXELD-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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6-[(2-hydroxyethyl)thio]-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
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6-Sulfanyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
CID 305187
ethyl 9-oxo-9H-thioxanthene-2-carboxylate
CID 3019372
1H,3H-Naphtho(1,8-cd)pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt (1:1)
CID 16211743
3-Methoxy-2-phenyl-1H-naphtho(2,1,8-mna)thioxanthen-1-one
CID 118868
Spiro[2,1lambda4-benzoxathiole-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione
CID 397818
4-(2-Ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid
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6-(propylthio)-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 4670609) is 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(Sc3ccccc3)c3cccc1c23.
What is the InChIKey of 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is AKJAMPYYZKXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O3S/c19-17-13-8-4-7-12-15(22-11-5-2-1-3-6-11)10-9-14(16(12)13)18(20)21-17/h1-10H.
What are the key properties of 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 306.34 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 4670609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).