[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium

C11H17NO3PS+ — CID 57191458

IUPAC[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium
SMILESCC(C)c1ccccc1C(C(N)=O)[P+](O)(O)S
InChIInChI=1S/C11H16NO3PS/c1-7(2)8-5-3-4-6-9(8)10(11(12)13)16(14,15)17/h3-7,10,14-15,17H,1-2H3,(H-,12,13)/p+1
InChIKeyDQAPYFJPNYYXOD-UHFFFAOYSA-O
MW274.30 g/mol
LogP2.01
Rot. Bonds4

About [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium

[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium (PubChem CID 57191458) has the molecular formula C11H17NO3PS+ and a molecular weight of 274.30 g/mol. Its IUPAC name is [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium.

Molecular Properties

Compound Name[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium
PubChem CID57191458
Molecular FormulaC11H17NO3PS+
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium
SMILESCC(C)c1ccccc1C(C(N)=O)[P+](O)(O)S
InChIInChI=1S/C11H16NO3PS/c1-7(2)8-5-3-4-6-9(8)10(11(12)13)16(14,15)17/h3-7,10,14-15,17H,1-2H3,(H-,12,13)/p+1
InChIKeyDQAPYFJPNYYXOD-UHFFFAOYSA-O
XLogP2.01
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174932639
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2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2-(2-propan-2-ylphenyl)acetamide
CID 22163985
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
2-(2-propan-2-ylphenyl)propan-1-amine
CID 82599641
3-amino-1-(2-propan-2-ylphenyl)propan-1-ol
CID 82605381
1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one
CID 139755701
2,2-bis[2,6-di(propan-2-yl)phenyl]propanediamide
CID 142656757
2-(2-methylphenyl)propanamide;dihydrochloride
CID 162317897
bis(carbamothioic S-acid);cumene
CID 87644989

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium?
The IUPAC name of [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium (CID 57191458) is [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium.
What is the SMILES notation for [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium?
The canonical SMILES for [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium is CC(C)c1ccccc1C(C(N)=O)[P+](O)(O)S.
What is the InChIKey of [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium?
The InChIKey is DQAPYFJPNYYXOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16NO3PS/c1-7(2)8-5-3-4-6-9(8)10(11(12)13)16(14,15)17/h3-7,10,14-15,17H,1-2H3,(H-,12,13)/p+1.
What are the key properties of [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium?
[2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium has a molecular weight of 274.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-oxo-1-(2-propan-2-ylphenyl)ethyl]-dihydroxy-sulfanylphosphanium is sourced from PubChem (CID 57191458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).