1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol

C13H13N3O4S — CID 17472535

IUPAC1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2ncccn2)c1
InChIInChI=1S/C13H13N3O4S/c17-11(9-21-13-14-5-2-6-15-13)8-20-12-4-1-3-10(7-12)16(18)19/h1-7,11,17H,8-9H2
InChIKeySUWVOMLHIJAASF-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.92
Rot. Bonds7

About 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol

1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol (PubChem CID 17472535) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
PubChem CID17472535
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CSc2ncccn2)c1
InChIInChI=1S/C13H13N3O4S/c17-11(9-21-13-14-5-2-6-15-13)8-20-12-4-1-3-10(7-12)16(18)19/h1-7,11,17H,8-9H2
InChIKeySUWVOMLHIJAASF-UHFFFAOYSA-N
XLogP1.92
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 55410196
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol (CID 17472535) is 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CSc2ncccn2)c1.
What is the InChIKey of 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol?
The InChIKey is SUWVOMLHIJAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-11(9-21-13-14-5-2-6-15-13)8-20-12-4-1-3-10(7-12)16(18)19/h1-7,11,17H,8-9H2.
What are the key properties of 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol?
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol has a molecular weight of 307.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 17472535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).