3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one

C7H11NO2S — CID 163723320

IUPAC3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(C)CS
InChIInChI=1S/C7H11NO2S/c1-4(3-11)6-5(2)8-10-7(6)9/h4,6,11H,3H2,1-2H3
InChIKeyKTLHCVFSTHXHMK-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.10
Rot. Bonds2

About 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one

3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one (PubChem CID 163723320) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one
PubChem CID163723320
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(C)CS
InChIInChI=1S/C7H11NO2S/c1-4(3-11)6-5(2)8-10-7(6)9/h4,6,11H,3H2,1-2H3
InChIKeyKTLHCVFSTHXHMK-UHFFFAOYSA-N
XLogP1.10
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one (CID 163723320) is 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1C(C)CS.
What is the InChIKey of 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one?
The InChIKey is KTLHCVFSTHXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4(3-11)6-5(2)8-10-7(6)9/h4,6,11H,3H2,1-2H3.
What are the key properties of 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one?
3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one has a molecular weight of 173.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-sulfanylpropan-2-yl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 163723320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).