[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol

C11H12N2O2S — CID 82159231

IUPAC[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESCCOc1ccc(-c2nnc(CS)o2)cc1
InChIInChI=1S/C11H12N2O2S/c1-2-14-9-5-3-8(4-6-9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3
InChIKeyFWTWLKFXLGMGBH-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.57
Rot. Bonds4

About [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol

[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol (PubChem CID 82159231) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
PubChem CID82159231
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESCCOc1ccc(-c2nnc(CS)o2)cc1
InChIInChI=1S/C11H12N2O2S/c1-2-14-9-5-3-8(4-6-9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3
InChIKeyFWTWLKFXLGMGBH-UHFFFAOYSA-N
XLogP2.57
TPSA48.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.57
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-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55043972
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
N-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 60702922
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82160182
4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78792997
1-(4-ethoxyphenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylmethanamine
CID 34689783
[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159229
2-[(2-ethoxyphenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 110655871
N-[2-(4-ethoxyphenoxy)ethyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 8530791
1-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62857282
2-(methoxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 67274190
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956

Frequently Asked Questions

What is the IUPAC name of [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The IUPAC name of [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol (CID 82159231) is [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol.
What is the SMILES notation for [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The canonical SMILES for [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol is CCOc1ccc(-c2nnc(CS)o2)cc1.
What is the InChIKey of [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The InChIKey is FWTWLKFXLGMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-14-9-5-3-8(4-6-9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3.
What are the key properties of [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol has a molecular weight of 236.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol is sourced from PubChem (CID 82159231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).