2-dibutoxyphosphorylsulfanylpentan-3-one

C13H27O4PS — CID 14740081

IUPAC2-dibutoxyphosphorylsulfanylpentan-3-one
SMILESCCCCOP(=O)(OCCCC)SC(C)C(=O)CC
InChIInChI=1S/C13H27O4PS/c1-5-8-10-16-18(15,17-11-9-6-2)19-12(4)13(14)7-3/h12H,5-11H2,1-4H3
InChIKeyPCHMSPIZJDOXQX-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.83
Rot. Bonds12

About 2-dibutoxyphosphorylsulfanylpentan-3-one

2-dibutoxyphosphorylsulfanylpentan-3-one (PubChem CID 14740081) has the molecular formula C13H27O4PS and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-dibutoxyphosphorylsulfanylpentan-3-one.

Molecular Properties

Compound Name2-dibutoxyphosphorylsulfanylpentan-3-one
PubChem CID14740081
Molecular FormulaC13H27O4PS
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name2-dibutoxyphosphorylsulfanylpentan-3-one
SMILESCCCCOP(=O)(OCCCC)SC(C)C(=O)CC
InChIInChI=1S/C13H27O4PS/c1-5-8-10-16-18(15,17-11-9-6-2)19-12(4)13(14)7-3/h12H,5-11H2,1-4H3
InChIKeyPCHMSPIZJDOXQX-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-dibutoxyphosphorylsulfanylbutanedioate
CID 56841685
dibutyl phosphate;tetramethylphosphanium
CID 87474476
1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
dibutyl hydrogen phosphate
CID 158586372
dibutoxyphosphorylmethanediol
CID 87672065
azane;butyl dihydrogen phosphate
CID 173333807
(2S)-2-(dibutoxyphosphorylamino)propanoic acid
CID 71351909
butoxy-N-propan-2-ylphosphonamidic acid
CID 146414796
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of 2-dibutoxyphosphorylsulfanylpentan-3-one?
The IUPAC name of 2-dibutoxyphosphorylsulfanylpentan-3-one (CID 14740081) is 2-dibutoxyphosphorylsulfanylpentan-3-one.
What is the SMILES notation for 2-dibutoxyphosphorylsulfanylpentan-3-one?
The canonical SMILES for 2-dibutoxyphosphorylsulfanylpentan-3-one is CCCCOP(=O)(OCCCC)SC(C)C(=O)CC.
What is the InChIKey of 2-dibutoxyphosphorylsulfanylpentan-3-one?
The InChIKey is PCHMSPIZJDOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4PS/c1-5-8-10-16-18(15,17-11-9-6-2)19-12(4)13(14)7-3/h12H,5-11H2,1-4H3.
What are the key properties of 2-dibutoxyphosphorylsulfanylpentan-3-one?
2-dibutoxyphosphorylsulfanylpentan-3-one has a molecular weight of 310.40 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphorylsulfanylpentan-3-one is sourced from PubChem (CID 14740081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).