butylaminomethylphosphonic acid;thiolane 1,1-dioxide

C9H22NO5PS — CID 70536554

IUPACbutylaminomethylphosphonic acid;thiolane 1,1-dioxide
SMILESCCCCNCP(=O)(O)O.O=S1(=O)CCCC1
InChIInChI=1S/C5H14NO3P.C4H8O2S/c1-2-3-4-6-5-10(7,8)9;5-7(6)3-1-2-4-7/h6H,2-5H2,1H3,(H2,7,8,9);1-4H2
InChIKeyQAUZFTBZKBGZPX-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.71
Rot. Bonds5

About butylaminomethylphosphonic acid;thiolane 1,1-dioxide

butylaminomethylphosphonic acid;thiolane 1,1-dioxide (PubChem CID 70536554) has the molecular formula C9H22NO5PS and a molecular weight of 287.32 g/mol. Its IUPAC name is butylaminomethylphosphonic acid;thiolane 1,1-dioxide.

Molecular Properties

Compound Namebutylaminomethylphosphonic acid;thiolane 1,1-dioxide
PubChem CID70536554
Molecular FormulaC9H22NO5PS
Molecular Weight287.32 g/mol
Exact Mass287.10
IUPAC Namebutylaminomethylphosphonic acid;thiolane 1,1-dioxide
SMILESCCCCNCP(=O)(O)O.O=S1(=O)CCCC1
InChIInChI=1S/C5H14NO3P.C4H8O2S/c1-2-3-4-6-5-10(7,8)9;5-7(6)3-1-2-4-7/h6H,2-5H2,1H3,(H2,7,8,9);1-4H2
InChIKeyQAUZFTBZKBGZPX-UHFFFAOYSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butylaminomethylphosphonic acid;thiolane 1,1-dioxide 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

tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
1-butylsulfonylbutane;thiolane 1,1-dioxide
CID 170346505
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
N-(diethoxyphosphorylmethyl)butan-1-amine
CID 2189462
butan-2-one;thiolane 1,1-dioxide
CID 20501869
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
N'-butyl-N-propylethane-1,2-diamine
CID 54806979
butylaminomethyl ethyl hydrogen phosphate
CID 156783550
2-(phosphonomethylamino)acetate;tetrabutylazanium
CID 121334190
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815

Frequently Asked Questions

What is the IUPAC name of butylaminomethylphosphonic acid;thiolane 1,1-dioxide?
The IUPAC name of butylaminomethylphosphonic acid;thiolane 1,1-dioxide (CID 70536554) is butylaminomethylphosphonic acid;thiolane 1,1-dioxide.
What is the SMILES notation for butylaminomethylphosphonic acid;thiolane 1,1-dioxide?
The canonical SMILES for butylaminomethylphosphonic acid;thiolane 1,1-dioxide is CCCCNCP(=O)(O)O.O=S1(=O)CCCC1.
What is the InChIKey of butylaminomethylphosphonic acid;thiolane 1,1-dioxide?
The InChIKey is QAUZFTBZKBGZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO3P.C4H8O2S/c1-2-3-4-6-5-10(7,8)9;5-7(6)3-1-2-4-7/h6H,2-5H2,1H3,(H2,7,8,9);1-4H2.
What are the key properties of butylaminomethylphosphonic acid;thiolane 1,1-dioxide?
butylaminomethylphosphonic acid;thiolane 1,1-dioxide has a molecular weight of 287.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminomethylphosphonic acid;thiolane 1,1-dioxide is sourced from PubChem (CID 70536554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).