dimethyl (4-methylsulfanylphenyl) phosphate

C9H13O4PS — CID 18621

IUPACdimethyl (4-methylsulfanylphenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc(SC)cc1
InChIInChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
InChIKeyBUDNNLHZOCBLAU-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.19
Rot. Bonds5

About dimethyl (4-methylsulfanylphenyl) phosphate

dimethyl (4-methylsulfanylphenyl) phosphate (PubChem CID 18621) has the molecular formula C9H13O4PS and a molecular weight of 248.24 g/mol. Its IUPAC name is dimethyl (4-methylsulfanylphenyl) phosphate.

Molecular Properties

Compound Namedimethyl (4-methylsulfanylphenyl) phosphate
PubChem CID18621
Molecular FormulaC9H13O4PS
Molecular Weight248.24 g/mol
Exact Mass248.03
IUPAC Namedimethyl (4-methylsulfanylphenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc(SC)cc1
InChIInChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
InChIKeyBUDNNLHZOCBLAU-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (4-methylsulfanylphenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
[4-fluoro-3-(trifluoromethyl)phenyl] dimethyl phosphate
CID 118589716
[dimethoxyphosphoryl-(4-methylsulfanylphenyl)methyl]-dimethoxy-sulfanylidene-λ5-phosphane
CID 139679134
methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate
CID 177418869
(4-fluorophenyl) methyl hydrogen phosphate
CID 57282245
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
alumane;tris(4-methylphenyl) phosphate
CID 174515145
chloro bis(4-methoxyphenyl) phosphate
CID 19821181
[4-(disulfanyl)phenyl] dipropyl phosphate
CID 88748446
(3-bromophenyl) dimethyl phosphate
CID 526167
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858

Frequently Asked Questions

What is the IUPAC name of dimethyl (4-methylsulfanylphenyl) phosphate?
The IUPAC name of dimethyl (4-methylsulfanylphenyl) phosphate (CID 18621) is dimethyl (4-methylsulfanylphenyl) phosphate.
What is the SMILES notation for dimethyl (4-methylsulfanylphenyl) phosphate?
The canonical SMILES for dimethyl (4-methylsulfanylphenyl) phosphate is COP(=O)(OC)Oc1ccc(SC)cc1.
What is the InChIKey of dimethyl (4-methylsulfanylphenyl) phosphate?
The InChIKey is BUDNNLHZOCBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3.
What are the key properties of dimethyl (4-methylsulfanylphenyl) phosphate?
dimethyl (4-methylsulfanylphenyl) phosphate has a molecular weight of 248.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4-methylsulfanylphenyl) phosphate is sourced from PubChem (CID 18621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).