5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C16H22N2O2S2 — CID 170565185

IUPAC5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(CSCc1n[nH]c(=S)o1)C(CC)Oc1ccccc1
InChIInChI=1S/C16H22N2O2S2/c1-3-12(10-22-11-15-17-18-16(21)20-15)14(4-2)19-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,21)
InChIKeyXRSOFRVQUPUXSB-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.85
Rot. Bonds9

About 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 170565185) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID170565185
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(CSCc1n[nH]c(=S)o1)C(CC)Oc1ccccc1
InChIInChI=1S/C16H22N2O2S2/c1-3-12(10-22-11-15-17-18-16(21)20-15)14(4-2)19-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,21)
InChIKeyXRSOFRVQUPUXSB-UHFFFAOYSA-N
XLogP4.85
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 170565185) is 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is CCC(CSCc1n[nH]c(=S)o1)C(CC)Oc1ccccc1.
What is the InChIKey of 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XRSOFRVQUPUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-3-12(10-22-11-15-17-18-16(21)20-15)14(4-2)19-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,21).
What are the key properties of 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 338.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 170565185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).