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

C14H17N3OS2 — CID 106850054

IUPAC4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCSc1ccc(-c2noc(C3CSCC3N)n2)cc1
InChIInChI=1S/C14H17N3OS2/c1-2-20-10-5-3-9(4-6-10)13-16-14(18-17-13)11-7-19-8-12(11)15/h3-6,11-12H,2,7-8,15H2,1H3
InChIKeyBBWXVQRTSGBMAZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.01
Rot. Bonds4

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

4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 106850054) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID106850054
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCSc1ccc(-c2noc(C3CSCC3N)n2)cc1
InChIInChI=1S/C14H17N3OS2/c1-2-20-10-5-3-9(4-6-10)13-16-14(18-17-13)11-7-19-8-12(11)15/h3-6,11-12H,2,7-8,15H2,1H3
InChIKeyBBWXVQRTSGBMAZ-UHFFFAOYSA-N
XLogP3.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.01
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-ol
CID 106850005
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106847582
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106850712
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201694
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201298
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191973
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200894
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201649
4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200979
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 106850054) is 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is CCSc1ccc(-c2noc(C3CSCC3N)n2)cc1.
What is the InChIKey of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is BBWXVQRTSGBMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-20-10-5-3-9(4-6-10)13-16-14(18-17-13)11-7-19-8-12(11)15/h3-6,11-12H,2,7-8,15H2,1H3.
What are the key properties of 4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 307.44 g/mol, XLogP of 3.01, 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-amine is sourced from PubChem (CID 106850054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).