CID 177475534

C13H12OPSSe — CID 177475534

IUPAC—
SMILESCOc1ccccc1P(=S)([Se])c1ccccc1
InChIInChI=1S/C13H12OPSSe/c1-14-12-9-5-6-10-13(12)15(16,17)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyQEYVRWPJNXZLCG-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.21
Rot. Bonds3

About CID 177475534

CID 177475534 (PubChem CID 177475534) has the molecular formula C13H12OPSSe and a molecular weight of 326.24 g/mol.

Molecular Properties

Compound NameCID 177475534
PubChem CID177475534
Molecular FormulaC13H12OPSSe
Molecular Weight326.24 g/mol
Exact Mass326.95
IUPAC Name—
SMILESCOc1ccccc1P(=S)([Se])c1ccccc1
InChIInChI=1S/C13H12OPSSe/c1-14-12-9-5-6-10-13(12)15(16,17)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyQEYVRWPJNXZLCG-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177475534?
The IUPAC name of CID 177475534 (CID 177475534) is not available.
What is the SMILES notation for CID 177475534?
The canonical SMILES for CID 177475534 is COc1ccccc1P(=S)([Se])c1ccccc1.
What is the InChIKey of CID 177475534?
The InChIKey is QEYVRWPJNXZLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OPSSe/c1-14-12-9-5-6-10-13(12)15(16,17)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of CID 177475534?
CID 177475534 has a molecular weight of 326.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177475534 is sourced from PubChem (CID 177475534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).