dibutyl methylsulfanylmethyl phosphate

C10H23O4PS — CID 131723500

IUPACdibutyl methylsulfanylmethyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCSC
InChIInChI=1S/C10H23O4PS/c1-4-6-8-12-15(11,14-10-16-3)13-9-7-5-2/h4-10H2,1-3H3
InChIKeyGQAIZOZWELIIEJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.07
Rot. Bonds11

About dibutyl methylsulfanylmethyl phosphate

dibutyl methylsulfanylmethyl phosphate (PubChem CID 131723500) has the molecular formula C10H23O4PS and a molecular weight of 270.33 g/mol. Its IUPAC name is dibutyl methylsulfanylmethyl phosphate.

Molecular Properties

Compound Namedibutyl methylsulfanylmethyl phosphate
PubChem CID131723500
Molecular FormulaC10H23O4PS
Molecular Weight270.33 g/mol
Exact Mass270.11
IUPAC Namedibutyl methylsulfanylmethyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCSC
InChIInChI=1S/C10H23O4PS/c1-4-6-8-12-15(11,14-10-16-3)13-9-7-5-2/h4-10H2,1-3H3
InChIKeyGQAIZOZWELIIEJ-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
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europium;tributyl phosphate
CID 90187569
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
bis(2-aminoethyl) butyl phosphate
CID 3023662
diheptyl propyl phosphate
CID 22497721
alumane;trioctyl phosphate
CID 175071420
methane;trioctyl phosphate
CID 174464331

Frequently Asked Questions

What is the IUPAC name of dibutyl methylsulfanylmethyl phosphate?
The IUPAC name of dibutyl methylsulfanylmethyl phosphate (CID 131723500) is dibutyl methylsulfanylmethyl phosphate.
What is the SMILES notation for dibutyl methylsulfanylmethyl phosphate?
The canonical SMILES for dibutyl methylsulfanylmethyl phosphate is CCCCOP(=O)(OCCCC)OCSC.
What is the InChIKey of dibutyl methylsulfanylmethyl phosphate?
The InChIKey is GQAIZOZWELIIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O4PS/c1-4-6-8-12-15(11,14-10-16-3)13-9-7-5-2/h4-10H2,1-3H3.
What are the key properties of dibutyl methylsulfanylmethyl phosphate?
dibutyl methylsulfanylmethyl phosphate has a molecular weight of 270.33 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl methylsulfanylmethyl phosphate is sourced from PubChem (CID 131723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).