[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol

C11H12N2O2S — CID 102660476

IUPAC[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol
SMILESOCc1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C11H12N2O2S/c14-6-10-12-11(15-13-10)9-5-7-3-1-2-4-8(7)16-9/h5,14H,1-4,6H2
InChIKeyFZJJQXHAIHGFAH-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.17
Rot. Bonds2

About [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol

[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol (PubChem CID 102660476) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol
PubChem CID102660476
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol
SMILESOCc1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C11H12N2O2S/c14-6-10-12-11(15-13-10)9-5-7-3-1-2-4-8(7)16-9/h5,14H,1-4,6H2
InChIKeyFZJJQXHAIHGFAH-UHFFFAOYSA-N
XLogP2.17
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326220
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342741
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 62343764
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645545
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325270
2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324210
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 55182732
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61326729
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729
3-[(3S)-oxolan-3-yl]-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazole
CID 97444298
cyclopropyl-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324445

Frequently Asked Questions

What is the IUPAC name of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol?
The IUPAC name of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol (CID 102660476) is [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol.
What is the SMILES notation for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol?
The canonical SMILES for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol is OCc1noc(-c2cc3c(s2)CCCC3)n1.
What is the InChIKey of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol?
The InChIKey is FZJJQXHAIHGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-6-10-12-11(15-13-10)9-5-7-3-1-2-4-8(7)16-9/h5,14H,1-4,6H2.
What are the key properties of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol?
[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol has a molecular weight of 236.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol is sourced from PubChem (CID 102660476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).