S-(1,3-thiazol-2-ylmethyl) ethanethioate

C6H7NOS2 — CID 54428470

IUPACS-(1,3-thiazol-2-ylmethyl) ethanethioate
SMILESCC(=O)SCc1nccs1
InChIInChI=1S/C6H7NOS2/c1-5(8)10-4-6-7-2-3-9-6/h2-3H,4H2,1H3
InChIKeyWFUVNHOJHAJFNO-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.92
Rot. Bonds2

About S-(1,3-thiazol-2-ylmethyl) ethanethioate

S-(1,3-thiazol-2-ylmethyl) ethanethioate (PubChem CID 54428470) has the molecular formula C6H7NOS2 and a molecular weight of 173.26 g/mol. Its IUPAC name is S-(1,3-thiazol-2-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(1,3-thiazol-2-ylmethyl) ethanethioate
PubChem CID54428470
Molecular FormulaC6H7NOS2
Molecular Weight173.26 g/mol
Exact Mass173.00
IUPAC NameS-(1,3-thiazol-2-ylmethyl) ethanethioate
SMILESCC(=O)SCc1nccs1
InChIInChI=1S/C6H7NOS2/c1-5(8)10-4-6-7-2-3-9-6/h2-3H,4H2,1H3
InChIKeyWFUVNHOJHAJFNO-UHFFFAOYSA-N
XLogP1.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylthiazole
CID 520108
2-Ethylthiazole
CID 85053
2-Methylthiazole
CID 77129
2-Ethoxythiazole
CID 61809
2-Propionylthiazole
CID 65288
2-(Methylthio)thiazole
CID 2760100
1,3-Thiazole-2-carbaldehyde
CID 2734903
1,3-Thiazole-2-carbonitrile
CID 15111480
2-Methoxythiazole
CID 575451
1,3-Thiazol-2-ylmethanol
CID 2795213
1,3-Thiazole-2-carboxamide
CID 17750911
3-Methylthiazolium ion
CID 422254

Frequently Asked Questions

What is the IUPAC name of S-(1,3-thiazol-2-ylmethyl) ethanethioate?
The IUPAC name of S-(1,3-thiazol-2-ylmethyl) ethanethioate (CID 54428470) is S-(1,3-thiazol-2-ylmethyl) ethanethioate.
What is the SMILES notation for S-(1,3-thiazol-2-ylmethyl) ethanethioate?
The canonical SMILES for S-(1,3-thiazol-2-ylmethyl) ethanethioate is CC(=O)SCc1nccs1.
What is the InChIKey of S-(1,3-thiazol-2-ylmethyl) ethanethioate?
The InChIKey is WFUVNHOJHAJFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS2/c1-5(8)10-4-6-7-2-3-9-6/h2-3H,4H2,1H3.
What are the key properties of S-(1,3-thiazol-2-ylmethyl) ethanethioate?
S-(1,3-thiazol-2-ylmethyl) ethanethioate has a molecular weight of 173.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-thiazol-2-ylmethyl) ethanethioate is sourced from PubChem (CID 54428470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).