[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol

C9H8BrNS3 — CID 116885720

IUPAC[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(-c2cc(Br)cs2)sc1CS
InChIInChI=1S/C9H8BrNS3/c1-5-8(3-12)14-9(11-5)7-2-6(10)4-13-7/h2,4,12H,3H2,1H3
InChIKeyIMUWISPRLXYZAN-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.37
Rot. Bonds2

About [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol

[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 116885720) has the molecular formula C9H8BrNS3 and a molecular weight of 306.28 g/mol. Its IUPAC name is [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol
PubChem CID116885720
Molecular FormulaC9H8BrNS3
Molecular Weight306.28 g/mol
Exact Mass304.90
IUPAC Name[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(-c2cc(Br)cs2)sc1CS
InChIInChI=1S/C9H8BrNS3/c1-5-8(3-12)14-9(11-5)7-2-6(10)4-13-7/h2,4,12H,3H2,1H3
InChIKeyIMUWISPRLXYZAN-UHFFFAOYSA-N
XLogP4.37
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.37
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

2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
3-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-amine
CID 116884831
2-(4-bromothiophen-2-yl)-5-chloro-4-methyl-1,3-thiazole
CID 116888006
1-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 47302510
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
CID 116884597
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885499
N-[[2-(4-bromothiophen-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841657
N-[[2-(4-bromothiophen-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114364174
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
CID 116965991
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol (CID 116885720) is [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol is Cc1nc(-c2cc(Br)cs2)sc1CS.
What is the InChIKey of [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is IMUWISPRLXYZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS3/c1-5-8(3-12)14-9(11-5)7-2-6(10)4-13-7/h2,4,12H,3H2,1H3.
What are the key properties of [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol?
[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 306.28 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 116885720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).