CID 134790160

C15H20N2O4S — CID 134790160

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(C)=NO3)C2)c1
InChIInChI=1S/C15H20N2O4S/c1-12-10-15(21-16-12)7-4-8-17(11-15)22(18,19)14-6-3-5-13(9-14)20-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
InChIKeyOIAAYKUYWHIATC-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.23
Rot. Bonds3

About CID 134790160

CID 134790160 (PubChem CID 134790160) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol.

Molecular Properties

Compound NameCID 134790160
PubChem CID134790160
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(C)=NO3)C2)c1
InChIInChI=1S/C15H20N2O4S/c1-12-10-15(21-16-12)7-4-8-17(11-15)22(18,19)14-6-3-5-13(9-14)20-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
InChIKeyOIAAYKUYWHIATC-UHFFFAOYSA-N
XLogP2.23
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134790160?
The IUPAC name of CID 134790160 (CID 134790160) is not available.
What is the SMILES notation for CID 134790160?
The canonical SMILES for CID 134790160 is COc1cccc([S+](=O)([O-])N2CCCC3(CC(C)=NO3)C2)c1.
What is the InChIKey of CID 134790160?
The InChIKey is OIAAYKUYWHIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-12-10-15(21-16-12)7-4-8-17(11-15)22(18,19)14-6-3-5-13(9-14)20-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3.
What are the key properties of CID 134790160?
CID 134790160 has a molecular weight of 324.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790160 is sourced from PubChem (CID 134790160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).