CID 166671899

C12H11OPS — CID 166671899

IUPAC—
SMILESO=PS.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.HOPS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3/h1-10H;(H,1,3)
InChIKeyJRCXESUGEIYTCZ-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.48
Rot. Bonds1

About CID 166671899

CID 166671899 (PubChem CID 166671899) has the molecular formula C12H11OPS and a molecular weight of 234.26 g/mol.

Molecular Properties

Compound NameCID 166671899
PubChem CID166671899
Molecular FormulaC12H11OPS
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name—
SMILESO=PS.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.HOPS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3/h1-10H;(H,1,3)
InChIKeyJRCXESUGEIYTCZ-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166671899?
The IUPAC name of CID 166671899 (CID 166671899) is not available.
What is the SMILES notation for CID 166671899?
The canonical SMILES for CID 166671899 is O=PS.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 166671899?
The InChIKey is JRCXESUGEIYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.HOPS/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3/h1-10H;(H,1,3).
What are the key properties of CID 166671899?
CID 166671899 has a molecular weight of 234.26 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166671899 is sourced from PubChem (CID 166671899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).