(5-bromo-1,3-oxazol-2-yl)methanethiol

C4H4BrNOS — CID 117188007

IUPAC(5-bromo-1,3-oxazol-2-yl)methanethiol
SMILESSCc1ncc(Br)o1
InChIInChI=1S/C4H4BrNOS/c5-3-1-6-4(2-8)7-3/h1,8H,2H2
InChIKeyQMRFOPVOJSZABT-UHFFFAOYSA-N
MW194.05 g/mol
LogP1.87
Rot. Bonds1

About (5-bromo-1,3-oxazol-2-yl)methanethiol

(5-bromo-1,3-oxazol-2-yl)methanethiol (PubChem CID 117188007) has the molecular formula C4H4BrNOS and a molecular weight of 194.05 g/mol. Its IUPAC name is (5-bromo-1,3-oxazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-bromo-1,3-oxazol-2-yl)methanethiol
PubChem CID117188007
Molecular FormulaC4H4BrNOS
Molecular Weight194.05 g/mol
Exact Mass192.92
IUPAC Name(5-bromo-1,3-oxazol-2-yl)methanethiol
SMILESSCc1ncc(Br)o1
InChIInChI=1S/C4H4BrNOS/c5-3-1-6-4(2-8)7-3/h1,8H,2H2
InChIKeyQMRFOPVOJSZABT-UHFFFAOYSA-N
XLogP1.87
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.05
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-oxazol-2-yl)methanethiol?
The IUPAC name of (5-bromo-1,3-oxazol-2-yl)methanethiol (CID 117188007) is (5-bromo-1,3-oxazol-2-yl)methanethiol.
What is the SMILES notation for (5-bromo-1,3-oxazol-2-yl)methanethiol?
The canonical SMILES for (5-bromo-1,3-oxazol-2-yl)methanethiol is SCc1ncc(Br)o1.
What is the InChIKey of (5-bromo-1,3-oxazol-2-yl)methanethiol?
The InChIKey is QMRFOPVOJSZABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNOS/c5-3-1-6-4(2-8)7-3/h1,8H,2H2.
What are the key properties of (5-bromo-1,3-oxazol-2-yl)methanethiol?
(5-bromo-1,3-oxazol-2-yl)methanethiol has a molecular weight of 194.05 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-oxazol-2-yl)methanethiol is sourced from PubChem (CID 117188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).