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

C11H12N2O2S — CID 82159229

IUPAC[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESCCOc1ccccc1-c1nnc(CS)o1
InChIInChI=1S/C11H12N2O2S/c1-2-14-9-6-4-3-5-8(9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3
InChIKeyIFJAIZXMVJAKIN-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.57
Rot. Bonds4

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

[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol (PubChem CID 82159229) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
PubChem CID82159229
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESCCOc1ccccc1-c1nnc(CS)o1
InChIInChI=1S/C11H12N2O2S/c1-2-14-9-6-4-3-5-8(9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3
InChIKeyIFJAIZXMVJAKIN-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-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39356118
3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39362077
[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159231
2-(4-chlorophenyl)-5-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 31759028
N-(3,5-dimethoxyphenyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 157018633
N-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 92644483
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39534012
2,5-bis(2-prop-2-enoxyphenyl)-1,3,4-oxadiazole
CID 10404642
2-(5-bromo-2-ethoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852853
2-[(2-ethoxyphenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 110655871
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18192530
N-[(2-ethoxyphenyl)methyl]-2-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 20943792

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The IUPAC name of [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol (CID 82159229) is [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol.
What is the SMILES notation for [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The canonical SMILES for [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol is CCOc1ccccc1-c1nnc(CS)o1.
What is the InChIKey of [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The InChIKey is IFJAIZXMVJAKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-14-9-6-4-3-5-8(9)11-13-12-10(7-16)15-11/h3-6,16H,2,7H2,1H3.
What are the key properties of [5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
[5-(2-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-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol is sourced from PubChem (CID 82159229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).