3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile

C10H21N2O3PS — CID 129027066

IUPAC3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile
SMILESCOP(=S)(OCCC#N)OCCCCCCN
InChIInChI=1S/C10H21N2O3PS/c1-13-16(17,15-10-6-8-12)14-9-5-3-2-4-7-11/h2-7,9-11H2,1H3
InChIKeyUEWGISSOPWBORE-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.32
Rot. Bonds11

About 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile

3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile (PubChem CID 129027066) has the molecular formula C10H21N2O3PS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile
PubChem CID129027066
Molecular FormulaC10H21N2O3PS
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile
SMILESCOP(=S)(OCCC#N)OCCCCCCN
InChIInChI=1S/C10H21N2O3PS/c1-13-16(17,15-10-6-8-12)14-9-5-3-2-4-7-11/h2-7,9-11H2,1H3
InChIKeyUEWGISSOPWBORE-UHFFFAOYSA-N
XLogP2.32
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile?
The IUPAC name of 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile (CID 129027066) is 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile.
What is the SMILES notation for 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile?
The canonical SMILES for 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile is COP(=S)(OCCC#N)OCCCCCCN.
What is the InChIKey of 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile?
The InChIKey is UEWGISSOPWBORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O3PS/c1-13-16(17,15-10-6-8-12)14-9-5-3-2-4-7-11/h2-7,9-11H2,1H3.
What are the key properties of 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile?
3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile has a molecular weight of 280.33 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile is sourced from PubChem (CID 129027066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).