[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol

C12H11NO2S2 — CID 116965872

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
SMILESSCc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C12H11NO2S2/c16-6-12-13-9(7-17-12)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,16H,3-4,6H2
InChIKeyIZZSQYXWOIBTKA-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.01
Rot. Bonds2

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol (PubChem CID 116965872) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
PubChem CID116965872
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
SMILESSCc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C12H11NO2S2/c16-6-12-13-9(7-17-12)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,16H,3-4,6H2
InChIKeyIZZSQYXWOIBTKA-UHFFFAOYSA-N
XLogP3.01
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965909
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970173
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl]morpholine
CID 125130299
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965891
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanone
CID 83969143
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558505
2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 29091666

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol (CID 116965872) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol is SCc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol?
The InChIKey is IZZSQYXWOIBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c16-6-12-13-9(7-17-12)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,16H,3-4,6H2.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol has a molecular weight of 265.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol is sourced from PubChem (CID 116965872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).