CID 135007968

C13H16NOSSe — CID 135007968

IUPAC—
SMILESCCCCS/C([Se])=N/C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16NOSSe/c1-3-4-9-16-13(17)14-12(15)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-13-
InChIKeyZQXCKZQTWFLARI-YPKPFQOOSA-N
MW313.30 g/mol
LogP3.19
Rot. Bonds4

About CID 135007968

CID 135007968 (PubChem CID 135007968) has the molecular formula C13H16NOSSe and a molecular weight of 313.30 g/mol.

Molecular Properties

Compound NameCID 135007968
PubChem CID135007968
Molecular FormulaC13H16NOSSe
Molecular Weight313.30 g/mol
Exact Mass314.01
IUPAC Name—
SMILESCCCCS/C([Se])=N/C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16NOSSe/c1-3-4-9-16-13(17)14-12(15)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-13-
InChIKeyZQXCKZQTWFLARI-YPKPFQOOSA-N
XLogP3.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135007968?
The IUPAC name of CID 135007968 (CID 135007968) is not available.
What is the SMILES notation for CID 135007968?
The canonical SMILES for CID 135007968 is CCCCS/C([Se])=N/C(=O)c1ccc(C)cc1.
What is the InChIKey of CID 135007968?
The InChIKey is ZQXCKZQTWFLARI-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16NOSSe/c1-3-4-9-16-13(17)14-12(15)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-13-.
What are the key properties of CID 135007968?
CID 135007968 has a molecular weight of 313.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135007968 is sourced from PubChem (CID 135007968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).