Chlorthion

C8H9ClNO5PS — CID 10372

IUPAC(3-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl
InChIInChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKeyNZNRRXXETLSZRO-UHFFFAOYSA-N
MW297.65 g/mol
LogP3.50
Rot. Bonds4

About Chlorthion

Chlorthion (PubChem CID 10372) has the molecular formula C8H9ClNO5PS and a molecular weight of 297.65 g/mol. Its IUPAC name is (3-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound NameChlorthion
PubChem CID10372
Molecular FormulaC8H9ClNO5PS
Molecular Weight297.65 g/mol
Exact Mass296.96
IUPAC Name(3-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl
InChIInChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKeyNZNRRXXETLSZRO-UHFFFAOYSA-N
XLogP3.50
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity318

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 53.50
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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Related Compounds

Parathion
CID 991
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Dicapthon
CID 17168
Paraoxon methyl
CID 13708
Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester
CID 17571
Phosphonothioic acid, ethyl-, O-(2-chloro-4-nitrophenyl) O-(1-methylethyl) ester
CID 67599
3-Chloro-4-nitrosophenol
CID 99848
3-Chloro-4-nitrophenol
CID 10283
Ethyl 4-nitrophenyl methylphosphonate
CID 151144
Phosnichlor
CID 201362

Frequently Asked Questions

What is the IUPAC name of Chlorthion?
The IUPAC name of Chlorthion (CID 10372) is (3-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for Chlorthion?
The canonical SMILES for Chlorthion is COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl.
What is the InChIKey of Chlorthion?
The InChIKey is NZNRRXXETLSZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3.
What are the key properties of Chlorthion?
Chlorthion has a molecular weight of 297.65 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Chlorthion is sourced from PubChem (CID 10372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).