5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide

C9H15N3O3S — CID 107772095

IUPAC5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESCC(O)C(C)SCc1cc(C(=O)NN)no1
InChIInChI=1S/C9H15N3O3S/c1-5(13)6(2)16-4-7-3-8(12-15-7)9(14)11-10/h3,5-6,13H,4,10H2,1-2H3,(H,11,14)
InChIKeyBDMWQJFWUKVVJA-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.28
Rot. Bonds5

About 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide

5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide (PubChem CID 107772095) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
PubChem CID107772095
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
SMILESCC(O)C(C)SCc1cc(C(=O)NN)no1
InChIInChI=1S/C9H15N3O3S/c1-5(13)6(2)16-4-7-3-8(12-15-7)9(14)11-10/h3,5-6,13H,4,10H2,1-2H3,(H,11,14)
InChIKeyBDMWQJFWUKVVJA-UHFFFAOYSA-N
XLogP0.28
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide (CID 107772095) is 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide is CC(O)C(C)SCc1cc(C(=O)NN)no1.
What is the InChIKey of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
The InChIKey is BDMWQJFWUKVVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5(13)6(2)16-4-7-3-8(12-15-7)9(14)11-10/h3,5-6,13H,4,10H2,1-2H3,(H,11,14).
What are the key properties of 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide?
5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide has a molecular weight of 245.30 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybutan-2-ylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 107772095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).