5,5-dimethyl-1,2-thiazol-4-one

C5H7NOS — CID 141271690

IUPAC5,5-dimethyl-1,2-thiazol-4-one
SMILESCC1(C)SN=CC1=O
InChIInChI=1S/C5H7NOS/c1-5(2)4(7)3-6-8-5/h3H,1-2H3
InChIKeyRDDLIBYLIRLOSA-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.07
Rot. Bonds

About 5,5-dimethyl-1,2-thiazol-4-one

5,5-dimethyl-1,2-thiazol-4-one (PubChem CID 141271690) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 5,5-dimethyl-1,2-thiazol-4-one.

Molecular Properties

Compound Name5,5-dimethyl-1,2-thiazol-4-one
PubChem CID141271690
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name5,5-dimethyl-1,2-thiazol-4-one
SMILESCC1(C)SN=CC1=O
InChIInChI=1S/C5H7NOS/c1-5(2)4(7)3-6-8-5/h3H,1-2H3
InChIKeyRDDLIBYLIRLOSA-UHFFFAOYSA-N
XLogP1.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,2-thiazol-4-one?
The IUPAC name of 5,5-dimethyl-1,2-thiazol-4-one (CID 141271690) is 5,5-dimethyl-1,2-thiazol-4-one.
What is the SMILES notation for 5,5-dimethyl-1,2-thiazol-4-one?
The canonical SMILES for 5,5-dimethyl-1,2-thiazol-4-one is CC1(C)SN=CC1=O.
What is the InChIKey of 5,5-dimethyl-1,2-thiazol-4-one?
The InChIKey is RDDLIBYLIRLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c1-5(2)4(7)3-6-8-5/h3H,1-2H3.
What are the key properties of 5,5-dimethyl-1,2-thiazol-4-one?
5,5-dimethyl-1,2-thiazol-4-one has a molecular weight of 129.18 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,2-thiazol-4-one is sourced from PubChem (CID 141271690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).