oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium

C11H16NO3PS — CID 101210939

IUPACoxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
SMILESO=C(CCS)NCCc1ccc(O[PH2+][O-])cc1
InChIInChI=1S/C11H16NO3PS/c13-11(6-8-17)12-7-5-9-1-3-10(4-2-9)15-16-14/h1-4,17H,5-8,16H2,(H,12,13)
InChIKeyHUPVSZNAPYXDBM-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.65
Rot. Bonds7

About oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium

oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium (PubChem CID 101210939) has the molecular formula C11H16NO3PS and a molecular weight of 273.29 g/mol. Its IUPAC name is oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium.

Molecular Properties

Compound Nameoxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
PubChem CID101210939
Molecular FormulaC11H16NO3PS
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Nameoxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
SMILESO=C(CCS)NCCc1ccc(O[PH2+][O-])cc1
InChIInChI=1S/C11H16NO3PS/c13-11(6-8-17)12-7-5-9-1-3-10(4-2-9)15-16-14/h1-4,17H,5-8,16H2,(H,12,13)
InChIKeyHUPVSZNAPYXDBM-UHFFFAOYSA-N
XLogP0.65
TPSA61.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
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

[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
CID 101247885
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
CID 115168012
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
3-acetamido-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8896928
N-[2-(4-bromophenyl)ethyl]-3-hydroxypropanamide
CID 115139262
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022424
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-[2-(4-aminophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119549007

Frequently Asked Questions

What is the IUPAC name of oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium?
The IUPAC name of oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium (CID 101210939) is oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium.
What is the SMILES notation for oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium?
The canonical SMILES for oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium is O=C(CCS)NCCc1ccc(O[PH2+][O-])cc1.
What is the InChIKey of oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium?
The InChIKey is HUPVSZNAPYXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3PS/c13-11(6-8-17)12-7-5-9-1-3-10(4-2-9)15-16-14/h1-4,17H,5-8,16H2,(H,12,13).
What are the key properties of oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium?
oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium has a molecular weight of 273.29 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium is sourced from PubChem (CID 101210939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).