Fenitrothion

C9H12NO5PS — CID 31200

IUPACdimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILESCC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
InChIInChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChIKeyZNOLGFHPUIJIMJ-UHFFFAOYSA-N
MW277.24 g/mol
LogP3.30
Rot. Bonds4

About Fenitrothion

Fenitrothion (PubChem CID 31200) has the molecular formula C9H12NO5PS and a molecular weight of 277.24 g/mol. Its IUPAC name is dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound NameFenitrothion
PubChem CID31200
Molecular FormulaC9H12NO5PS
Molecular Weight277.24 g/mol
Exact Mass277.02
IUPAC Namedimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILESCC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
InChIInChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChIKeyZNOLGFHPUIJIMJ-UHFFFAOYSA-N
XLogP3.30
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity313

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Fenitrothion?
The IUPAC name of Fenitrothion (CID 31200) is dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for Fenitrothion?
The canonical SMILES for Fenitrothion is CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-].
What is the InChIKey of Fenitrothion?
The InChIKey is ZNOLGFHPUIJIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3.
What are the key properties of Fenitrothion?
Fenitrothion has a molecular weight of 277.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Fenitrothion is sourced from PubChem (CID 31200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).