4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C14H16N2O2S2 — CID 106850005

IUPAC4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCCSc1ccc(-c2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-2-20-10-5-3-9(4-6-10)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3
InChIKeyTVLDOGSDLMQSFM-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.04
Rot. Bonds4

About 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 106850005) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID106850005
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCCSc1ccc(-c2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-2-20-10-5-3-9(4-6-10)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3
InChIKeyTVLDOGSDLMQSFM-UHFFFAOYSA-N
XLogP3.04
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201298
3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106847582
4-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-ol
CID 83191804
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106850712
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200794
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201685
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201040
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83191954
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201224

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 106850005) is 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is CCSc1ccc(-c2noc(C3CSCC3O)n2)cc1.
What is the InChIKey of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is TVLDOGSDLMQSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-2-20-10-5-3-9(4-6-10)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3.
What are the key properties of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 308.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 106850005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).