CID 159464405

C14H10O2S — CID 159464405

IUPAC—
SMILESO=C=C1C=CC(SC2=CCC(=C=O)C=C2)=CC1
InChIInChI=1S/C14H10O2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1,3,5-8H,2,4H2
InChIKeyLUZOFHISRYZARS-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.92
Rot. Bonds2

About CID 159464405

CID 159464405 (PubChem CID 159464405) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol.

Molecular Properties

Compound NameCID 159464405
PubChem CID159464405
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name—
SMILESO=C=C1C=CC(SC2=CCC(=C=O)C=C2)=CC1
InChIInChI=1S/C14H10O2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1,3,5-8H,2,4H2
InChIKeyLUZOFHISRYZARS-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159464405?
The IUPAC name of CID 159464405 (CID 159464405) is not available.
What is the SMILES notation for CID 159464405?
The canonical SMILES for CID 159464405 is O=C=C1C=CC(SC2=CCC(=C=O)C=C2)=CC1.
What is the InChIKey of CID 159464405?
The InChIKey is LUZOFHISRYZARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1,3,5-8H,2,4H2.
What are the key properties of CID 159464405?
CID 159464405 has a molecular weight of 242.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159464405 is sourced from PubChem (CID 159464405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).