S-(4-bromo-1,3-thiazol-2-yl) methanethioate

C4H2BrNOS2 — CID 141191540

IUPACS-(4-bromo-1,3-thiazol-2-yl) methanethioate
SMILESO=CSc1nc(Br)cs1
InChIInChI=1S/C4H2BrNOS2/c5-3-1-8-4(6-3)9-2-7/h1-2H
InChIKeyOYOOKDUTJWEXJQ-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.19
Rot. Bonds2

About S-(4-bromo-1,3-thiazol-2-yl) methanethioate

S-(4-bromo-1,3-thiazol-2-yl) methanethioate (PubChem CID 141191540) has the molecular formula C4H2BrNOS2 and a molecular weight of 224.10 g/mol. Its IUPAC name is S-(4-bromo-1,3-thiazol-2-yl) methanethioate.

Molecular Properties

Compound NameS-(4-bromo-1,3-thiazol-2-yl) methanethioate
PubChem CID141191540
Molecular FormulaC4H2BrNOS2
Molecular Weight224.10 g/mol
Exact Mass222.88
IUPAC NameS-(4-bromo-1,3-thiazol-2-yl) methanethioate
SMILESO=CSc1nc(Br)cs1
InChIInChI=1S/C4H2BrNOS2/c5-3-1-8-4(6-3)9-2-7/h1-2H
InChIKeyOYOOKDUTJWEXJQ-UHFFFAOYSA-N
XLogP2.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dibromo-1,3-thiazole
CID 2763297
4-Bromo-2-methoxy-1,3-thiazole
CID 2763266
4-Bromo-2-ethoxy-1,3-thiazole
CID 2763267
4-Bromo-2-(methylthio)-1,3-thiazole
CID 16427094
2,4-Dibromothiazole-5-d
CID 101438952
4-Bromo-2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazole
CID 85871918
4-Bromo-1,3-thiazole-2-carbothialdehyde
CID 2763268
4-Bromo-2-(methoxy-d3)-thiazole
CID 45787506
S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
CID 58542629
4-Bromo-2-propan-2-ylsulfanyl-1,3-thiazole
CID 79400182
O-(4-bromo-1,3-thiazol-2-yl)hydroxylamine
CID 79424599
(4-Bromo-1,3-thiazol-2-yl) formate
CID 123928502

Frequently Asked Questions

What is the IUPAC name of S-(4-bromo-1,3-thiazol-2-yl) methanethioate?
The IUPAC name of S-(4-bromo-1,3-thiazol-2-yl) methanethioate (CID 141191540) is S-(4-bromo-1,3-thiazol-2-yl) methanethioate.
What is the SMILES notation for S-(4-bromo-1,3-thiazol-2-yl) methanethioate?
The canonical SMILES for S-(4-bromo-1,3-thiazol-2-yl) methanethioate is O=CSc1nc(Br)cs1.
What is the InChIKey of S-(4-bromo-1,3-thiazol-2-yl) methanethioate?
The InChIKey is OYOOKDUTJWEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNOS2/c5-3-1-8-4(6-3)9-2-7/h1-2H.
What are the key properties of S-(4-bromo-1,3-thiazol-2-yl) methanethioate?
S-(4-bromo-1,3-thiazol-2-yl) methanethioate has a molecular weight of 224.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromo-1,3-thiazol-2-yl) methanethioate is sourced from PubChem (CID 141191540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).