2-ethoxy-1,3-benzoxazole-6-thiol

C9H9NO2S — CID 131090717

IUPAC2-ethoxy-1,3-benzoxazole-6-thiol
SMILESCCOc1nc2ccc(S)cc2o1
InChIInChI=1S/C9H9NO2S/c1-2-11-9-10-7-4-3-6(13)5-8(7)12-9/h3-5,13H,2H2,1H3
InChIKeyMABNZIVLXUBNDV-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.52
Rot. Bonds2

About 2-ethoxy-1,3-benzoxazole-6-thiol

2-ethoxy-1,3-benzoxazole-6-thiol (PubChem CID 131090717) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-ethoxy-1,3-benzoxazole-6-thiol.

Molecular Properties

Compound Name2-ethoxy-1,3-benzoxazole-6-thiol
PubChem CID131090717
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-ethoxy-1,3-benzoxazole-6-thiol
SMILESCCOc1nc2ccc(S)cc2o1
InChIInChI=1S/C9H9NO2S/c1-2-11-9-10-7-4-3-6(13)5-8(7)12-9/h3-5,13H,2H2,1H3
InChIKeyMABNZIVLXUBNDV-UHFFFAOYSA-N
XLogP2.52
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.52
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-ethoxy-6-methoxy-1,3-benzoxazole
CID 130837090
2-ethoxy-5-methylsulfanyl-1,3-benzoxazole
CID 130894860
5-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130895736
2-amino-1,3-benzoxazole-6-thiol
CID 130877164
2-(6-sulfanyl-1,3-benzoxazol-2-yl)acetic acid
CID 131073240
2-propoxy-1,3-benzoxazole
CID 23395170
2-ethoxybenzo[g][1,3]benzoxazin-4-one
CID 69491475
2-pentoxy-1,3-benzoxazole
CID 175319075
2-ethyl-1,3-benzoxazole-5-thiol
CID 131010364
7-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130849135
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,3-benzoxazole-6-thiol?
The IUPAC name of 2-ethoxy-1,3-benzoxazole-6-thiol (CID 131090717) is 2-ethoxy-1,3-benzoxazole-6-thiol.
What is the SMILES notation for 2-ethoxy-1,3-benzoxazole-6-thiol?
The canonical SMILES for 2-ethoxy-1,3-benzoxazole-6-thiol is CCOc1nc2ccc(S)cc2o1.
What is the InChIKey of 2-ethoxy-1,3-benzoxazole-6-thiol?
The InChIKey is MABNZIVLXUBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-11-9-10-7-4-3-6(13)5-8(7)12-9/h3-5,13H,2H2,1H3.
What are the key properties of 2-ethoxy-1,3-benzoxazole-6-thiol?
2-ethoxy-1,3-benzoxazole-6-thiol has a molecular weight of 195.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,3-benzoxazole-6-thiol is sourced from PubChem (CID 131090717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).