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

C11H10BrNS2 — CID 116889576

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol
SMILESSCCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrNS2/c12-9-3-1-2-8(6-9)11-13-10(4-5-14)7-15-11/h1-3,6-7,14H,4-5H2
InChIKeyYJZRBIPXIAYKEM-UHFFFAOYSA-N
MW300.25 g/mol
LogP4.04
Rot. Bonds3

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

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol (PubChem CID 116889576) has the molecular formula C11H10BrNS2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol
PubChem CID116889576
Molecular FormulaC11H10BrNS2
Molecular Weight300.25 g/mol
Exact Mass298.94
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol
SMILESSCCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrNS2/c12-9-3-1-2-8(6-9)11-13-10(4-5-14)7-15-11/h1-3,6-7,14H,4-5H2
InChIKeyYJZRBIPXIAYKEM-UHFFFAOYSA-N
XLogP4.04
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 54.04
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

2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511692
1-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-methylpropan-2-amine
CID 116888250
2-(3-bromophenyl)-4-(piperidin-4-ylmethyl)-1,3-thiazole
CID 116888824
2-[2-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-4-yl]ethanethiol
CID 116889549
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-ol
CID 33186793
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
2-(3-bromophenyl)-4-methoxy-1,3-thiazole
CID 116891841
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
[2-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-4-yl]methanol
CID 10828361
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol (CID 116889576) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol is SCCc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol?
The InChIKey is YJZRBIPXIAYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNS2/c12-9-3-1-2-8(6-9)11-13-10(4-5-14)7-15-11/h1-3,6-7,14H,4-5H2.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol has a molecular weight of 300.25 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanethiol is sourced from PubChem (CID 116889576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).