hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane

C9H13O4PS2 — CID 172733624

IUPAChydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane
SMILESCOOP(O)(=S)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C9H13O4PS2/c1-7-6-8(4-5-9(7)16-3)12-14(10,15)13-11-2/h4-6H,1-3H3,(H,10,15)
InChIKeyIDAPVPIBZUONNZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.89
Rot. Bonds5

About hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane

hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane (PubChem CID 172733624) has the molecular formula C9H13O4PS2 and a molecular weight of 280.31 g/mol. Its IUPAC name is hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane
PubChem CID172733624
Molecular FormulaC9H13O4PS2
Molecular Weight280.31 g/mol
Exact Mass280.00
IUPAC Namehydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane
SMILESCOOP(O)(=S)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C9H13O4PS2/c1-7-6-8(4-5-9(7)16-3)12-14(10,15)13-11-2/h4-6H,1-3H3,(H,10,15)
InChIKeyIDAPVPIBZUONNZ-UHFFFAOYSA-N
XLogP2.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[formyl-(3-methyl-4-methylsulfanylphenoxy)phosphinothioyl]formaldehyde
CID 20789980
CID 68562981
CID 68562981
4-[chloro(ethoxy)phosphoryl]oxy-2-methyl-1-methylsulfanylbenzene
CID 3084850
(3-methyl-4-methylsulfanylphenyl) N-propan-2-ylcarbamate
CID 117060576
4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene
CID 129155734
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 87802798
(3,4-dimethylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane
CID 23525793
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
hydroperoxy-hydroxy-(4-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 174646420
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline
CID 21407430
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844

Frequently Asked Questions

What is the IUPAC name of hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane (CID 172733624) is hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane is COOP(O)(=S)Oc1ccc(SC)c(C)c1.
What is the InChIKey of hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane?
The InChIKey is IDAPVPIBZUONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4PS2/c1-7-6-8(4-5-9(7)16-3)12-14(10,15)13-11-2/h4-6H,1-3H3,(H,10,15).
What are the key properties of hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane?
hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane has a molecular weight of 280.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 172733624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).