3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol

C6H6BrNS2 — CID 169456473

IUPAC3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1csc(Br)n1
InChIInChI=1S/C6H6BrNS2/c7-6-8-5(4-10-6)2-1-3-9/h1-2,4,9H,3H2
InChIKeyGRYRDYSNRWKLCA-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.85
Rot. Bonds2

About 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol

3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol (PubChem CID 169456473) has the molecular formula C6H6BrNS2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol
PubChem CID169456473
Molecular FormulaC6H6BrNS2
Molecular Weight236.16 g/mol
Exact Mass234.91
IUPAC Name3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1csc(Br)n1
InChIInChI=1S/C6H6BrNS2/c7-6-8-5(4-10-6)2-1-3-9/h1-2,4,9H,3H2
InChIKeyGRYRDYSNRWKLCA-UHFFFAOYSA-N
XLogP2.85
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-1,3-thiazol-4-yl)-N-methylprop-2-en-1-amine
CID 169474840
(2-bromo-1,3-thiazol-4-yl)methanethiol
CID 71650235
4-(3-bromoprop-1-enyl)-2-methyl-1,3-thiazole
CID 79322364
(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 22244458
4-[4-(4-bromobut-1-enyl)-1,3-thiazol-2-yl]morpholine
CID 170498163
6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde
CID 169454911
4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde
CID 170498657
4-[4-(3-chloroprop-1-enyl)-1,3-thiazol-2-yl]morpholine
CID 169478013
3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one
CID 169454592
4-[2-(2,5-dibromothiophen-3-yl)ethenyl]-1,3-thiazol-2-amine
CID 77040467
4-(2-morpholin-4-yl-1,3-thiazol-4-yl)but-3-en-1-ol
CID 170477281
4-[4-(4-chlorobut-1-enyl)-1,3-thiazol-2-yl]morpholine
CID 170499858

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol (CID 169456473) is 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol is SCC=Cc1csc(Br)n1.
What is the InChIKey of 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol?
The InChIKey is GRYRDYSNRWKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNS2/c7-6-8-5(4-10-6)2-1-3-9/h1-2,4,9H,3H2.
What are the key properties of 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol?
3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol has a molecular weight of 236.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1,3-thiazol-4-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).