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

C14H10O4S — CID 2781167

IUPAC8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(SCCO)c3cccc1c23
InChIInChI=1S/C14H10O4S/c15-6-7-19-11-5-4-10-12-8(11)2-1-3-9(12)13(16)18-14(10)17/h1-5,15H,6-7H2
InChIKeyGYDPRPZFQLDRHM-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.23
Rot. Bonds3

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

8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 2781167) has the molecular formula C14H10O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID2781167
Molecular FormulaC14H10O4S
Molecular Weight274.30 g/mol
Exact Mass274.03
IUPAC Name8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(SCCO)c3cccc1c23
InChIInChI=1S/C14H10O4S/c15-6-7-19-11-5-4-10-12-8(11)2-1-3-9(12)13(16)18-14(10)17/h1-5,15H,6-7H2
InChIKeyGYDPRPZFQLDRHM-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 2781167) is 8-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(SCCO)c3cccc1c23.
What is the InChIKey of 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is GYDPRPZFQLDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S/c15-6-7-19-11-5-4-10-12-8(11)2-1-3-9(12)13(16)18-14(10)17/h1-5,15H,6-7H2.
What are the key properties of 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 274.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylsulfanyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 2781167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).