dimethyl 3-sulfanylpropyl phosphate

C5H13O4PS — CID 88756184

IUPACdimethyl 3-sulfanylpropyl phosphate
SMILESCOP(=O)(OC)OCCCS
InChIInChI=1S/C5H13O4PS/c1-7-10(6,8-2)9-4-3-5-11/h11H,3-5H2,1-2H3
InChIKeyZCWMABPQNCPOCR-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.72
Rot. Bonds6

About dimethyl 3-sulfanylpropyl phosphate

dimethyl 3-sulfanylpropyl phosphate (PubChem CID 88756184) has the molecular formula C5H13O4PS and a molecular weight of 200.20 g/mol. Its IUPAC name is dimethyl 3-sulfanylpropyl phosphate.

Molecular Properties

Compound Namedimethyl 3-sulfanylpropyl phosphate
PubChem CID88756184
Molecular FormulaC5H13O4PS
Molecular Weight200.20 g/mol
Exact Mass200.03
IUPAC Namedimethyl 3-sulfanylpropyl phosphate
SMILESCOP(=O)(OC)OCCCS
InChIInChI=1S/C5H13O4PS/c1-7-10(6,8-2)9-4-3-5-11/h11H,3-5H2,1-2H3
InChIKeyZCWMABPQNCPOCR-UHFFFAOYSA-N
XLogP1.72
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromopropyl dimethyl phosphate
CID 156628564
dimethyl 3-(trimethyl-λ4-sulfanyl)propyl phosphate
CID 146177362
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 20588951
3-formamidopropyl dimethyl phosphate
CID 143134833
2-[2-(2-methoxyethoxy)ethoxy]ethyl dimethyl phosphate
CID 140898366
2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 121392301
2-cyanoethyl dimethyl phosphate
CID 20665266
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
2-[2-(2-aminoethoxy)ethoxy]ethyl dimethyl phosphate
CID 147848914
methyl(6-sulfanylhexoxy)phosphinic acid
CID 59539997
chloromethyl dimethyl phosphate
CID 88544336

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-sulfanylpropyl phosphate?
The IUPAC name of dimethyl 3-sulfanylpropyl phosphate (CID 88756184) is dimethyl 3-sulfanylpropyl phosphate.
What is the SMILES notation for dimethyl 3-sulfanylpropyl phosphate?
The canonical SMILES for dimethyl 3-sulfanylpropyl phosphate is COP(=O)(OC)OCCCS.
What is the InChIKey of dimethyl 3-sulfanylpropyl phosphate?
The InChIKey is ZCWMABPQNCPOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O4PS/c1-7-10(6,8-2)9-4-3-5-11/h11H,3-5H2,1-2H3.
What are the key properties of dimethyl 3-sulfanylpropyl phosphate?
dimethyl 3-sulfanylpropyl phosphate has a molecular weight of 200.20 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-sulfanylpropyl phosphate is sourced from PubChem (CID 88756184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).