tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium

C18H26NOPS — CID 135081796

IUPACtert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium
SMILESCC(C)(C)P([O-])(=S)c1ccccc1.CC([NH3+])c1ccccc1
InChIInChI=1S/C10H15OPS.C8H11N/c1-10(2,3)12(11,13)9-7-5-4-6-8-9;1-7(9)8-5-3-2-4-6-8/h4-8H,1-3H3,(H,11,13);2-7H,9H2,1H3
InChIKeyCVEWLYIGSPNVOW-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium

tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium (PubChem CID 135081796) has the molecular formula C18H26NOPS and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium.

Molecular Properties

Compound Nametert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium
PubChem CID135081796
Molecular FormulaC18H26NOPS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Nametert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium
SMILESCC(C)(C)P([O-])(=S)c1ccccc1.CC([NH3+])c1ccccc1
InChIInChI=1S/C10H15OPS.C8H11N/c1-10(2,3)12(11,13)9-7-5-4-6-8-9;1-7(9)8-5-3-2-4-6-8/h4-8H,1-3H3,(H,11,13);2-7H,9H2,1H3
InChIKeyCVEWLYIGSPNVOW-UHFFFAOYSA-N
XLogP2.85
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl]azanium
CID 7855572
benzylazanium;[(1R)-1-phenylethyl]azanium;[(1S)-1-phenylethyl]azanium
CID 158819459
oxido-diphenyl-sulfanylidene-λ5-phosphane
CID 3382215
chloromethane;cumene;ethane
CID 160847695
dimethyl-phenyl-sulfanylidene-λ5-phosphane;ethane
CID 91466135
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
cumene;ethane
CID 54306132
ethane;1-phenylethylbenzene
CID 164998811
tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane
CID 102242875
[(1R)-3-methyl-1-phenylbutyl]azanium
CID 2496574
(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
CID 139069403
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
CID 57354248

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium?
The IUPAC name of tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium (CID 135081796) is tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium.
What is the SMILES notation for tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium?
The canonical SMILES for tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium is CC(C)(C)P([O-])(=S)c1ccccc1.CC([NH3+])c1ccccc1.
What is the InChIKey of tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium?
The InChIKey is CVEWLYIGSPNVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15OPS.C8H11N/c1-10(2,3)12(11,13)9-7-5-4-6-8-9;1-7(9)8-5-3-2-4-6-8/h4-8H,1-3H3,(H,11,13);2-7H,9H2,1H3.
What are the key properties of tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium?
tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium has a molecular weight of 335.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-phenyl-sulfanylidene-λ5-phosphane;1-phenylethylazanium is sourced from PubChem (CID 135081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).