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

C9H8BrNS3 — CID 116965991

IUPAC2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
SMILESSCCc1nc(-c2cc(Br)cs2)cs1
InChIInChI=1S/C9H8BrNS3/c10-6-3-8(13-4-6)7-5-14-9(11-7)1-2-12/h3-5,12H,1-2H2
InChIKeyIKGJMAGFCIBRPS-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.11
Rot. Bonds3

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

2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol (PubChem CID 116965991) has the molecular formula C9H8BrNS3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
PubChem CID116965991
Molecular FormulaC9H8BrNS3
Molecular Weight306.28 g/mol
Exact Mass304.90
IUPAC Name2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
SMILESSCCc1nc(-c2cc(Br)cs2)cs1
InChIInChI=1S/C9H8BrNS3/c10-6-3-8(13-4-6)7-5-14-9(11-7)1-2-12/h3-5,12H,1-2H2
InChIKeyIKGJMAGFCIBRPS-UHFFFAOYSA-N
XLogP4.11
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromothiophen-2-yl)-2-(3-chloropropyl)-1,3-thiazole
CID 116968611
1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclopropan-1-amine
CID 116969864
3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propane-1-thiol
CID 116968907
1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
CID 116969424
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-methylbutan-1-ol
CID 116967341
3-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]cyclobutan-1-amine
CID 116965509
2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965969
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 107354708
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]phenol
CID 136849095
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
4-(4-bromothiophen-2-yl)-2-piperidin-4-yl-1,3-thiazole
CID 107354701
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-N,N-dimethylethanamine
CID 115347390

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol?
The IUPAC name of 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol (CID 116965991) is 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol?
The canonical SMILES for 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol is SCCc1nc(-c2cc(Br)cs2)cs1.
What is the InChIKey of 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol?
The InChIKey is IKGJMAGFCIBRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS3/c10-6-3-8(13-4-6)7-5-14-9(11-7)1-2-12/h3-5,12H,1-2H2.
What are the key properties of 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol?
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol has a molecular weight of 306.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol is sourced from PubChem (CID 116965991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).