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

C13H15NOS2 — CID 82133754

IUPAC[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
SMILESCc1ccc(C)c(OCc2nc(CS)cs2)c1
InChIInChI=1S/C13H15NOS2/c1-9-3-4-10(2)12(5-9)15-6-13-14-11(7-16)8-17-13/h3-5,8,16H,6-7H2,1-2H3
InChIKeyRDEBMISNVJNSHQ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.77
Rot. Bonds4

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

[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol (PubChem CID 82133754) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
PubChem CID82133754
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
SMILESCc1ccc(C)c(OCc2nc(CS)cs2)c1
InChIInChI=1S/C13H15NOS2/c1-9-3-4-10(2)12(5-9)15-6-13-14-11(7-16)8-17-13/h3-5,8,16H,6-7H2,1-2H3
InChIKeyRDEBMISNVJNSHQ-UHFFFAOYSA-N
XLogP3.77
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.77
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-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 39099853
1-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82302284
4-(chloromethyl)-2-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole
CID 102982901
2-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918214
4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
[2-[(2,5-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanethiol
CID 82431911
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 35819751
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 46266171
5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779
5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 3854887
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 20894861

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol (CID 82133754) is [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol is Cc1ccc(C)c(OCc2nc(CS)cs2)c1.
What is the InChIKey of [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol?
The InChIKey is RDEBMISNVJNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-9-3-4-10(2)12(5-9)15-6-13-14-11(7-16)8-17-13/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol?
[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol has a molecular weight of 265.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 82133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).