(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

C10H14NO5PS — CID 3039450

IUPAC(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H14NO5PS/c1-7-5-9(16-17(18,14-3)15-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3
InChIKeySEWMINUMBBPFPX-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.11
Rot. Bonds5

About (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane

(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 3039450) has the molecular formula C10H14NO5PS and a molecular weight of 291.27 g/mol. Its IUPAC name is (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
PubChem CID3039450
Molecular FormulaC10H14NO5PS
Molecular Weight291.27 g/mol
Exact Mass291.03
IUPAC Name(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H14NO5PS/c1-7-5-9(16-17(18,14-3)15-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3
InChIKeySEWMINUMBBPFPX-UHFFFAOYSA-N
XLogP3.11
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.11
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

Fenitrothion
CID 31200
Fenitrooxon
CID 16738
Aminofenitrothion
CID 25843
Phosphorothioic acid, O-methyl O-(3-methyl-4-nitrophenyl) ester
CID 165212
3,5-Dimethyl-4-nitrophenol
CID 138466
3,5-Dimethyl-4-nitrosophenol
CID 236019
DM-Fno
CID 139596254
Phosphorothioic acid, O,O-dimethyl O-(3-isopropyl-4-nitrophenyl) ester
CID 74130
Phosphorothioic acid, O-(3-ethyl-4-nitrophenyl) O,O-dimethyl ester
CID 83105
Phosphoric acid, dimethyl 3-isopropyl-4-nitrophenyl ester
CID 83106
Phosphoric acid, dimethyl 3,5-dimethyl-4-nitrophenyl ester
CID 3039451
Phosphoric acid, dimethyl 3-ethyl-4-nitrophenyl ester
CID 3053255

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane (CID 3039450) is (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane is COP(=S)(OC)Oc1cc(C)c([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is SEWMINUMBBPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS/c1-7-5-9(16-17(18,14-3)15-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3.
What are the key properties of (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane?
(3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 291.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 3039450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).