2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol

C12H12BrNS2 — CID 116885779

IUPAC2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol
SMILESCc1nc(-c2ccccc2Br)sc1CCS
InChIInChI=1S/C12H12BrNS2/c1-8-11(6-7-15)16-12(14-8)9-4-2-3-5-10(9)13/h2-5,15H,6-7H2,1H3
InChIKeyPGXMQDMLGKXPRS-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.35
Rot. Bonds3

About 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol

2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol (PubChem CID 116885779) has the molecular formula C12H12BrNS2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol
PubChem CID116885779
Molecular FormulaC12H12BrNS2
Molecular Weight314.27 g/mol
Exact Mass312.96
IUPAC Name2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol
SMILESCc1nc(-c2ccccc2Br)sc1CCS
InChIInChI=1S/C12H12BrNS2/c1-8-11(6-7-15)16-12(14-8)9-4-2-3-5-10(9)13/h2-5,15H,6-7H2,1H3
InChIKeyPGXMQDMLGKXPRS-UHFFFAOYSA-N
XLogP4.35
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.35
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

4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-2-amine
CID 116884948
4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one
CID 116886477
N-[[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62403555
5-bromo-2-(2-bromophenyl)-4-methyl-1,3-thiazole
CID 116887939
4-bromo-2-(2-bromophenyl)-5-methyl-1,3-thiazole
CID 84609516
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
[2-(2-bromophenyl)-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 112706350
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 116887743
2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-1-amine
CID 116887215
3-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-1-amine
CID 116884811
4-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]butan-2-one
CID 116886465
5-(chloromethyl)-2-(2-fluorophenyl)-4-methyl-1,3-thiazole
CID 82084790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol?
The IUPAC name of 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol (CID 116885779) is 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol.
What is the SMILES notation for 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol?
The canonical SMILES for 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol is Cc1nc(-c2ccccc2Br)sc1CCS.
What is the InChIKey of 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol?
The InChIKey is PGXMQDMLGKXPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS2/c1-8-11(6-7-15)16-12(14-8)9-4-2-3-5-10(9)13/h2-5,15H,6-7H2,1H3.
What are the key properties of 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol?
2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol has a molecular weight of 314.27 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol is sourced from PubChem (CID 116885779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).