2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine

C8H9O3PS — CID 19657

IUPAC2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine
SMILESCOP1(=S)OCc2ccccc2O1
InChIInChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3
InChIKeyOUNSASXJZHBGAI-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.47
Rot. Bonds1

About 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine

2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine (PubChem CID 19657) has the molecular formula C8H9O3PS and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine.

Molecular Properties

Compound Name2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine
PubChem CID19657
Molecular FormulaC8H9O3PS
Molecular Weight216.20 g/mol
Exact Mass216.00
IUPAC Name2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine
SMILESCOP1(=S)OCc2ccccc2O1
InChIInChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3
InChIKeyOUNSASXJZHBGAI-UHFFFAOYSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O,O-Ditolyl phosphorodithioate
CID 162177
Cresyl saligenin phosphate
CID 104993
4H-1,3,2-Benzodioxaphosphorin, 2-phenoxy-, 2-oxide
CID 104885
Bis(2-methylphenyl) phosphorochloridate
CID 246668
Phosphorodithioic acid, O,O-bis(methylphenyl) ester, sodium salt (1:1)
CID 23689135
2-Nonylsulfanyl-4H-benzo[1,3,2]dioxaphosphinine 2-oxide
CID 44563664
Tri-o-cresyl phosphorothioate
CID 69429
4H-1,3,2-Benzodioxaphosphorin, 2-methoxy-, 2-oxide
CID 119401
Didodecyl nonylphenyl phosphite
CID 5743440
Phosphoric acid, bis(2-methylphenyl) ester
CID 92302
Phosphoric acid phenyl ester-tolyl ester
CID 21410279
2-Octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide
CID 178667

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine?
The IUPAC name of 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine (CID 19657) is 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine.
What is the SMILES notation for 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine?
The canonical SMILES for 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine is COP1(=S)OCc2ccccc2O1.
What is the InChIKey of 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine?
The InChIKey is OUNSASXJZHBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3.
What are the key properties of 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine?
2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine has a molecular weight of 216.20 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine is sourced from PubChem (CID 19657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).