1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol

C18H18N2O3S2 — CID 75858385

IUPAC1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H18N2O3S2/c1-2-6-13-7-3-4-8-15(13)22-11-14(21)12-25-18-20-19-17(23-18)16-9-5-10-24-16/h2-5,7-10,14,21H,1,6,11-12H2
InChIKeyJQCBOQYDWMQVNR-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.06
Rot. Bonds9

About 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol

1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol (PubChem CID 75858385) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
PubChem CID75858385
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H18N2O3S2/c1-2-6-13-7-3-4-8-15(13)22-11-14(21)12-25-18-20-19-17(23-18)16-9-5-10-24-16/h2-5,7-10,14,21H,1,6,11-12H2
InChIKeyJQCBOQYDWMQVNR-UHFFFAOYSA-N
XLogP4.06
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 51223108
1-phenylmethoxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51073499
(2S)-1-(3-ethylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 52501080
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 55435964
2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574243
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
1-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 46690972
4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one
CID 172643655
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol (CID 75858385) is 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol is C=CCc1ccccc1OCC(O)CSc1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol?
The InChIKey is JQCBOQYDWMQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-2-6-13-7-3-4-8-15(13)22-11-14(21)12-25-18-20-19-17(23-18)16-9-5-10-24-16/h2-5,7-10,14,21H,1,6,11-12H2.
What are the key properties of 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol?
1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol has a molecular weight of 374.49 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 75858385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).