2-(1,3-thiazol-2-yl)ethanethioic S-acid

C5H5NOS2 — CID 87383005

IUPAC2-(1,3-thiazol-2-yl)ethanethioic S-acid
SMILESO=C(S)Cc1nccs1
InChIInChI=1S/C5H5NOS2/c7-5(8)3-4-6-1-2-9-4/h1-2H,3H2,(H,7,8)
InChIKeyQMCZHYRIPXNIBG-UHFFFAOYSA-N
MW159.24 g/mol
LogP1.14
Rot. Bonds2

About 2-(1,3-thiazol-2-yl)ethanethioic S-acid

2-(1,3-thiazol-2-yl)ethanethioic S-acid (PubChem CID 87383005) has the molecular formula C5H5NOS2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)ethanethioic S-acid
PubChem CID87383005
Molecular FormulaC5H5NOS2
Molecular Weight159.24 g/mol
Exact Mass158.98
IUPAC Name2-(1,3-thiazol-2-yl)ethanethioic S-acid
SMILESO=C(S)Cc1nccs1
InChIInChI=1S/C5H5NOS2/c7-5(8)3-4-6-1-2-9-4/h1-2H,3H2,(H,7,8)
InChIKeyQMCZHYRIPXNIBG-UHFFFAOYSA-N
XLogP1.14
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylthiazole
CID 520108
2-Ethylthiazole
CID 85053
2-Propionylthiazole
CID 65288
2-Propylthiazole
CID 87198
2-Thiazoleacetic acid
CID 21220663
(1,3-Thiazol-2-yl)methanethiol
CID 13969144
2-(1,3-Thiazol-2-yl)propanedial
CID 23459416
Sodium 2-(1,3-thiazol-2-yl)acetate
CID 73994900
Methyl 2-(1,3-thiazol-2-yl)acetate hydrochloride
CID 91654387
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethan-1-one
CID 23644661
Sodium 2-methyl-2-(1,3-thiazol-2-yl)propanoate
CID 134690995
Potassium 2-(1,3-thiazol-2-yl)propanoate
CID 137943676

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)ethanethioic S-acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)ethanethioic S-acid (CID 87383005) is 2-(1,3-thiazol-2-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)ethanethioic S-acid is O=C(S)Cc1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)ethanethioic S-acid?
The InChIKey is QMCZHYRIPXNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS2/c7-5(8)3-4-6-1-2-9-4/h1-2H,3H2,(H,7,8).
What are the key properties of 2-(1,3-thiazol-2-yl)ethanethioic S-acid?
2-(1,3-thiazol-2-yl)ethanethioic S-acid has a molecular weight of 159.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)ethanethioic S-acid is sourced from PubChem (CID 87383005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).