1-(diethoxyphosphorylmethylsulfanyl)butane

C9H21O3PS — CID 134882639

IUPAC1-(diethoxyphosphorylmethylsulfanyl)butane
SMILESCCCCSCP(=O)(OCC)OCC
InChIInChI=1S/C9H21O3PS/c1-4-7-8-14-9-13(10,11-5-2)12-6-3/h4-9H2,1-3H3
InChIKeyVEMPFBVVGXGMDI-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.74
Rot. Bonds9

About 1-(diethoxyphosphorylmethylsulfanyl)butane

1-(diethoxyphosphorylmethylsulfanyl)butane (PubChem CID 134882639) has the molecular formula C9H21O3PS and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfanyl)butane.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfanyl)butane
PubChem CID134882639
Molecular FormulaC9H21O3PS
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name1-(diethoxyphosphorylmethylsulfanyl)butane
SMILESCCCCSCP(=O)(OCC)OCC
InChIInChI=1S/C9H21O3PS/c1-4-7-8-14-9-13(10,11-5-2)12-6-3/h4-9H2,1-3H3
InChIKeyVEMPFBVVGXGMDI-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(diethoxyphosphorylmethylsulfanyl)butane 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

Demeton-S
CID 24723
O,O-Diethyl O-2-ethylthioethyl phosphate
CID 89979
Diethyl ((ethylthio)methyl)phosphonate
CID 97655
V-sub x
CID 92808
Phosphonic acid, ethylthiomethyl-, dibutyl ester
CID 99192
Phosphorodithioic acid, O,O-diethyl S-[(propylthio)methyl] ester
CID 76813
Sulfonium, ethyl(3-mercaptopropyl)methyl-, iodide, S-ester with O,O-diethylphosphorothioate
CID 116227
O,S-Dibutyl ethylphosphonothioate
CID 197764
O,S-Dipropyl methylphosphonothioate
CID 198659
O,S-Dipropyl ethylphosphonothioate
CID 198660
Phosphorodithioic acid, O,O-diethyl S-(2-(propylthio)ethyl) ester
CID 199150
Ent 27152
CID 199444

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)butane?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)butane (CID 134882639) is 1-(diethoxyphosphorylmethylsulfanyl)butane.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfanyl)butane?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfanyl)butane is CCCCSCP(=O)(OCC)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfanyl)butane?
The InChIKey is VEMPFBVVGXGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O3PS/c1-4-7-8-14-9-13(10,11-5-2)12-6-3/h4-9H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfanyl)butane?
1-(diethoxyphosphorylmethylsulfanyl)butane has a molecular weight of 240.30 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfanyl)butane is sourced from PubChem (CID 134882639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).