2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene

C12H20NOPS2 — CID 149251596

IUPAC2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene
SMILESCCC(C)SP(N)(=S)OCCc1ccccc1
InChIInChI=1S/C12H20NOPS2/c1-3-11(2)17-15(13,16)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,13,16)
InChIKeyCRAYALHBUYIIHH-UHFFFAOYSA-N
MW289.41 g/mol
LogP3.96
Rot. Bonds7

About 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene

2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene (PubChem CID 149251596) has the molecular formula C12H20NOPS2 and a molecular weight of 289.41 g/mol. Its IUPAC name is 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene.

Molecular Properties

Compound Name2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene
PubChem CID149251596
Molecular FormulaC12H20NOPS2
Molecular Weight289.41 g/mol
Exact Mass289.07
IUPAC Name2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene
SMILESCCC(C)SP(N)(=S)OCCc1ccccc1
InChIInChI=1S/C12H20NOPS2/c1-3-11(2)17-15(13,16)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,13,16)
InChIKeyCRAYALHBUYIIHH-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene?
The IUPAC name of 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene (CID 149251596) is 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene.
What is the SMILES notation for 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene?
The canonical SMILES for 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene is CCC(C)SP(N)(=S)OCCc1ccccc1.
What is the InChIKey of 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene?
The InChIKey is CRAYALHBUYIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NOPS2/c1-3-11(2)17-15(13,16)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,13,16).
What are the key properties of 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene?
2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene has a molecular weight of 289.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(butan-2-ylsulfanyl)phosphinothioyl]oxyethylbenzene is sourced from PubChem (CID 149251596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).