[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol

C9H12NO5PS — CID 58471401

IUPAC[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol
SMILESCOP(=S)(CO)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12NO5PS/c1-7-5-8(3-4-9(7)10(12)13)15-16(17,6-11)14-2/h3-5,11H,6H2,1-2H3
InChIKeyKFMJKYSDKZIRKM-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.19
Rot. Bonds5

About [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol

[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol (PubChem CID 58471401) has the molecular formula C9H12NO5PS and a molecular weight of 277.24 g/mol. Its IUPAC name is [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol.

Molecular Properties

Compound Name[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol
PubChem CID58471401
Molecular FormulaC9H12NO5PS
Molecular Weight277.24 g/mol
Exact Mass277.02
IUPAC Name[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol
SMILESCOP(=S)(CO)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12NO5PS/c1-7-5-8(3-4-9(7)10(12)13)15-16(17,6-11)14-2/h3-5,11H,6H2,1-2H3
InChIKeyKFMJKYSDKZIRKM-UHFFFAOYSA-N
XLogP2.19
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol?
The IUPAC name of [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol (CID 58471401) is [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol.
What is the SMILES notation for [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol?
The canonical SMILES for [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol is COP(=S)(CO)Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol?
The InChIKey is KFMJKYSDKZIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5PS/c1-7-5-8(3-4-9(7)10(12)13)15-16(17,6-11)14-2/h3-5,11H,6H2,1-2H3.
What are the key properties of [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol?
[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol has a molecular weight of 277.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol is sourced from PubChem (CID 58471401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).