3-methylsulfanylpropyl dihydrogen phosphate

C4H11O4PS — CID 121338459

IUPAC3-methylsulfanylpropyl dihydrogen phosphate
SMILESCSCCCOP(=O)(O)O
InChIInChI=1S/C4H11O4PS/c1-10-4-2-3-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyOWZOMJBPXMTOFQ-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.85
Rot. Bonds5

About 3-methylsulfanylpropyl dihydrogen phosphate

3-methylsulfanylpropyl dihydrogen phosphate (PubChem CID 121338459) has the molecular formula C4H11O4PS and a molecular weight of 186.17 g/mol. Its IUPAC name is 3-methylsulfanylpropyl dihydrogen phosphate.

Molecular Properties

Compound Name3-methylsulfanylpropyl dihydrogen phosphate
PubChem CID121338459
Molecular FormulaC4H11O4PS
Molecular Weight186.17 g/mol
Exact Mass186.01
IUPAC Name3-methylsulfanylpropyl dihydrogen phosphate
SMILESCSCCCOP(=O)(O)O
InChIInChI=1S/C4H11O4PS/c1-10-4-2-3-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyOWZOMJBPXMTOFQ-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylsulfanylpropyl dihydrogen 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

O-Ethyl S-propyl phosphorothioic acid (Metabolite of ethoprop)
CID 182032
4-Methylsulfanylbutyl dihydrogen phosphate
CID 91209105
Dimethyl 2-methylsulfanylethyl phosphate
CID 69631
3-[Difluoro(methyl)-lambda4-sulfanyl]propyl dimethyl phosphate
CID 170264553
Diethyl 3-[fluoro(dimethyl)-lambda4-sulfanyl]propyl phosphate
CID 170265358
1-(Diethoxyphosphorylmethylsulfanyl)butane
CID 134882639
Demeton-O-methyl-oxon
CID 23424043
Propoxy(propylsulfanyl)phosphinic acid
CID 20150100
Ethylsulfanyl(propoxy)phosphinic acid
CID 20237637
Butylsulfanyl(ethoxy)phosphinic acid
CID 20237639
Butan-2-ylsulfanyl(ethoxy)phosphinic acid
CID 20271094
S-(2-phosphonooxyethyl) ethanethioate
CID 20657393

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl dihydrogen phosphate?
The IUPAC name of 3-methylsulfanylpropyl dihydrogen phosphate (CID 121338459) is 3-methylsulfanylpropyl dihydrogen phosphate.
What is the SMILES notation for 3-methylsulfanylpropyl dihydrogen phosphate?
The canonical SMILES for 3-methylsulfanylpropyl dihydrogen phosphate is CSCCCOP(=O)(O)O.
What is the InChIKey of 3-methylsulfanylpropyl dihydrogen phosphate?
The InChIKey is OWZOMJBPXMTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4PS/c1-10-4-2-3-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7).
What are the key properties of 3-methylsulfanylpropyl dihydrogen phosphate?
3-methylsulfanylpropyl dihydrogen phosphate has a molecular weight of 186.17 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl dihydrogen phosphate is sourced from PubChem (CID 121338459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).