1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

C18H23NO3S — CID 110879215

IUPAC1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H23NO3S/c1-18(2,3)14-7-9-16(10-8-14)22-12-15(20)13-23-17-6-4-5-11-19(17)21/h4-11,15,20H,12-13H2,1-3H3
InChIKeyXAXRIFZZWUJHAG-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.15
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (PubChem CID 110879215) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
PubChem CID110879215
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H23NO3S/c1-18(2,3)14-7-9-16(10-8-14)22-12-15(20)13-23-17-6-4-5-11-19(17)21/h4-11,15,20H,12-13H2,1-3H3
InChIKeyXAXRIFZZWUJHAG-UHFFFAOYSA-N
XLogP3.15
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 2842751
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2843367
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-methylsulfanyl-3-[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]propan-2-ol
CID 156534471
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (CID 110879215) is 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is CC(C)(C)c1ccc(OCC(O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The InChIKey is XAXRIFZZWUJHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-18(2,3)14-7-9-16(10-8-14)22-12-15(20)13-23-17-6-4-5-11-19(17)21/h4-11,15,20H,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol has a molecular weight of 333.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 110879215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).