(4-bromo-1,3-thiazol-2-yl)methanethiol

C4H4BrNS2 — CID 26596802

IUPAC(4-bromo-1,3-thiazol-2-yl)methanethiol
SMILESSCc1nc(Br)cs1
InChIInChI=1S/C4H4BrNS2/c5-3-2-8-4(1-7)6-3/h2,7H,1H2
InChIKeyXICWNNPMWNXACV-UHFFFAOYSA-N
MW210.12 g/mol
LogP2.34
Rot. Bonds1

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

(4-bromo-1,3-thiazol-2-yl)methanethiol (PubChem CID 26596802) has the molecular formula C4H4BrNS2 and a molecular weight of 210.12 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl)methanethiol.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl)methanethiol
PubChem CID26596802
Molecular FormulaC4H4BrNS2
Molecular Weight210.12 g/mol
Exact Mass208.90
IUPAC Name(4-bromo-1,3-thiazol-2-yl)methanethiol
SMILESSCc1nc(Br)cs1
InChIInChI=1S/C4H4BrNS2/c5-3-2-8-4(1-7)6-3/h2,7H,1H2
InChIKeyXICWNNPMWNXACV-UHFFFAOYSA-N
XLogP2.34
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 52.34
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 (4-bromo-1,3-thiazol-2-yl)methanethiol?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl)methanethiol (CID 26596802) is (4-bromo-1,3-thiazol-2-yl)methanethiol.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl)methanethiol?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl)methanethiol is SCc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl)methanethiol?
The InChIKey is XICWNNPMWNXACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNS2/c5-3-2-8-4(1-7)6-3/h2,7H,1H2.
What are the key properties of (4-bromo-1,3-thiazol-2-yl)methanethiol?
(4-bromo-1,3-thiazol-2-yl)methanethiol has a molecular weight of 210.12 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-thiazol-2-yl)methanethiol is sourced from PubChem (CID 26596802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).