5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione

C12H14N2OS2 — CID 7063566

IUPAC5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C12H14N2OS2/c1-2-7-3-4-9-8(5-7)6-10(17-9)11-13-14-12(16)15-11/h6-7H,2-5H2,1H3,(H,14,16)/t7-/m1/s1
InChIKeyZWWRMBJAUODDAT-SSDOTTSWSA-N
MW266.39 g/mol
LogP3.98
Rot. Bonds2

About 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione

5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 7063566) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID7063566
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C12H14N2OS2/c1-2-7-3-4-9-8(5-7)6-10(17-9)11-13-14-12(16)15-11/h6-7H,2-5H2,1H3,(H,14,16)/t7-/m1/s1
InChIKeyZWWRMBJAUODDAT-SSDOTTSWSA-N
XLogP3.98
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione (CID 7063566) is 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione is CC[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1.
What is the InChIKey of 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ZWWRMBJAUODDAT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-7-3-4-9-8(5-7)6-10(17-9)11-13-14-12(16)15-11/h6-7H,2-5H2,1H3,(H,14,16)/t7-/m1/s1.
What are the key properties of 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 266.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7063566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).