2,2-dibromoethanethioic S-acid

C2H2Br2OS — CID 54274330

IUPAC2,2-dibromoethanethioic S-acid
SMILESO=C(S)C(Br)Br
InChIInChI=1S/C2H2Br2OS/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKeyRMIXLHAXNFXSIY-UHFFFAOYSA-N
MW233.91 g/mol
LogP1.56
Rot. Bonds1

About 2,2-dibromoethanethioic S-acid

2,2-dibromoethanethioic S-acid (PubChem CID 54274330) has the molecular formula C2H2Br2OS and a molecular weight of 233.91 g/mol. Its IUPAC name is 2,2-dibromoethanethioic S-acid.

Molecular Properties

Compound Name2,2-dibromoethanethioic S-acid
PubChem CID54274330
Molecular FormulaC2H2Br2OS
Molecular Weight233.91 g/mol
Exact Mass231.82
IUPAC Name2,2-dibromoethanethioic S-acid
SMILESO=C(S)C(Br)Br
InChIInChI=1S/C2H2Br2OS/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKeyRMIXLHAXNFXSIY-UHFFFAOYSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.91
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromoethanethioic S-acid?
The IUPAC name of 2,2-dibromoethanethioic S-acid (CID 54274330) is 2,2-dibromoethanethioic S-acid.
What is the SMILES notation for 2,2-dibromoethanethioic S-acid?
The canonical SMILES for 2,2-dibromoethanethioic S-acid is O=C(S)C(Br)Br.
What is the InChIKey of 2,2-dibromoethanethioic S-acid?
The InChIKey is RMIXLHAXNFXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Br2OS/c3-1(4)2(5)6/h1H,(H,5,6).
What are the key properties of 2,2-dibromoethanethioic S-acid?
2,2-dibromoethanethioic S-acid has a molecular weight of 233.91 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromoethanethioic S-acid is sourced from PubChem (CID 54274330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).