2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine

C7H17ClNO2PS — CID 88818040

IUPAC2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine
SMILESCCCSP(=O)(NCCCl)OCC
InChIInChI=1S/C7H17ClNO2PS/c1-3-7-13-12(10,11-4-2)9-6-5-8/h3-7H2,1-2H3,(H,9,10)
InChIKeyKUUYZIUZCAPCRD-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.10
Rot. Bonds8

About 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine

2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine (PubChem CID 88818040) has the molecular formula C7H17ClNO2PS and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine
PubChem CID88818040
Molecular FormulaC7H17ClNO2PS
Molecular Weight245.71 g/mol
Exact Mass245.04
IUPAC Name2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine
SMILESCCCSP(=O)(NCCCl)OCC
InChIInChI=1S/C7H17ClNO2PS/c1-3-7-13-12(10,11-4-2)9-6-5-8/h3-7H2,1-2H3,(H,9,10)
InChIKeyKUUYZIUZCAPCRD-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine 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

2-chloro-N-diethoxyphosphorylethanamine
CID 11127656
N-[ethoxy(propylamino)phosphoryl]propan-1-amine
CID 13438201
antimony(3+);tris(oxido-propoxy-propylsulfanyl-sulfanylidene-λ5-phosphane)
CID 175173432
diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 87195358
(2-chloroethylimino-ethoxy-propylsulfanyl-λ5-phosphanyl) N-(2-phenylethyl)carbamate
CID 70635186
2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
CID 11336374
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017
N-[ethoxy(methyl)phosphoryl]-2-iodoethanamine
CID 126542293
1-[ethyl(propylsulfanyl)phosphoryl]sulfanylpropane
CID 22226137
S-[2-(diethoxyphosphorylamino)ethyl] ethanethioate
CID 21305988
[propoxy(propylsulfanyl)phosphinothioyl] dipropyl phosphate
CID 22497472
1-[ethoxy(propylsulfanylmethylsulfanyl)phosphoryl]sulfanyl-2-methylpropane
CID 88780070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine?
The IUPAC name of 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine (CID 88818040) is 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine.
What is the SMILES notation for 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine?
The canonical SMILES for 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine is CCCSP(=O)(NCCCl)OCC.
What is the InChIKey of 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine?
The InChIKey is KUUYZIUZCAPCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17ClNO2PS/c1-3-7-13-12(10,11-4-2)9-6-5-8/h3-7H2,1-2H3,(H,9,10).
What are the key properties of 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine?
2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine has a molecular weight of 245.71 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine is sourced from PubChem (CID 88818040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).