(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one

C8H13NOS2 — CID 5325429

IUPAC(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one
SMILESCCC1=N[C@H](CCSC)C(=O)S1
InChIInChI=1S/C8H13NOS2/c1-3-7-9-6(4-5-11-2)8(10)12-7/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyUJGJQLAMNVOCAG-ZCFIWIBFSA-N
MW203.33 g/mol
LogP2.19
Rot. Bonds4

About (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one

(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one (PubChem CID 5325429) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one
PubChem CID5325429
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one
SMILESCCC1=N[C@H](CCSC)C(=O)S1
InChIInChI=1S/C8H13NOS2/c1-3-7-9-6(4-5-11-2)8(10)12-7/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyUJGJQLAMNVOCAG-ZCFIWIBFSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one?
The IUPAC name of (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one (CID 5325429) is (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one.
What is the SMILES notation for (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one?
The canonical SMILES for (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one is CCC1=N[C@H](CCSC)C(=O)S1.
What is the InChIKey of (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one?
The InChIKey is UJGJQLAMNVOCAG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-3-7-9-6(4-5-11-2)8(10)12-7/h6H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one?
(4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one has a molecular weight of 203.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-ethyl-4-(2-methylsulfanylethyl)-4H-1,3-thiazol-5-one is sourced from PubChem (CID 5325429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).