3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol

C8H11N3O3S — CID 104626115

IUPAC3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O3S/c1-5(12)6(2)15-8-9-3-7(4-10-8)11(13)14/h3-6,12H,1-2H3
InChIKeyDOWYCYYRUHFAJX-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.25
Rot. Bonds4

About 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol

3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol (PubChem CID 104626115) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
PubChem CID104626115
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H11N3O3S/c1-5(12)6(2)15-8-9-3-7(4-10-8)11(13)14/h3-6,12H,1-2H3
InChIKeyDOWYCYYRUHFAJX-UHFFFAOYSA-N
XLogP1.25
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
CID 107772754
(2R)-1-(5-nitropyrimidin-2-yl)oxypropan-2-ol
CID 139508595
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
CID 104697248
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol?
The IUPAC name of 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol (CID 104626115) is 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol is CC(O)C(C)Sc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol?
The InChIKey is DOWYCYYRUHFAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5(12)6(2)15-8-9-3-7(4-10-8)11(13)14/h3-6,12H,1-2H3.
What are the key properties of 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol?
3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol has a molecular weight of 229.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol is sourced from PubChem (CID 104626115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).