2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol

C12H11NO2S2 — CID 116889667

IUPAC2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol
SMILESCc1cc2c(cc1-c1nc(S)cs1)OCCO2
InChIInChI=1S/C12H11NO2S2/c1-7-4-9-10(15-3-2-14-9)5-8(7)12-13-11(16)6-17-12/h4-6,16H,2-3H2,1H3
InChIKeyQEYNIVHPZRMWSF-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.18
Rot. Bonds1

About 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol

2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol (PubChem CID 116889667) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol.

Molecular Properties

Compound Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol
PubChem CID116889667
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol
SMILESCc1cc2c(cc1-c1nc(S)cs1)OCCO2
InChIInChI=1S/C12H11NO2S2/c1-7-4-9-10(15-3-2-14-9)5-8(7)12-13-11(16)6-17-12/h4-6,16H,2-3H2,1H3
InChIKeyQEYNIVHPZRMWSF-UHFFFAOYSA-N
XLogP3.18
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.18
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

[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]hydrazine
CID 116892108
N-methyl-1-[2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanamine
CID 116868246
4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-2,5-diamine
CID 82485977
2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-4-carboxamide
CID 144760817
[4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]methanamine
CID 82482950
4-bromo-1,2-dimethyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazole
CID 84605513
4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole
CID 116891909
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine
CID 84605817
3-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1,2-oxazole
CID 116869000
N-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazin-5-amine
CID 116823927
[4-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
CID 116868184

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol?
The IUPAC name of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol (CID 116889667) is 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol.
What is the SMILES notation for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol?
The canonical SMILES for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol is Cc1cc2c(cc1-c1nc(S)cs1)OCCO2.
What is the InChIKey of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol?
The InChIKey is QEYNIVHPZRMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-7-4-9-10(15-3-2-14-9)5-8(7)12-13-11(16)6-17-12/h4-6,16H,2-3H2,1H3.
What are the key properties of 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol?
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol has a molecular weight of 265.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol is sourced from PubChem (CID 116889667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).