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

C14H18N2OS2 — CID 7063538

IUPAC5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C14H18N2OS2/c1-14(2,3)9-4-5-10-8(6-9)7-11(19-10)12-15-16-13(18)17-12/h7,9H,4-6H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyZMWOXKQOHSLHPH-SECBINFHSA-N
MW294.44 g/mol
LogP4.61
Rot. Bonds1

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

5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 7063538) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID7063538
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C14H18N2OS2/c1-14(2,3)9-4-5-10-8(6-9)7-11(19-10)12-15-16-13(18)17-12/h7,9H,4-6H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyZMWOXKQOHSLHPH-SECBINFHSA-N
XLogP4.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione (CID 7063538) is 5-[(5R)-5-tert-butyl-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-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione is CC(C)(C)[C@@H]1CCc2sc(-c3n[nH]c(=S)o3)cc2C1.
What is the InChIKey of 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ZMWOXKQOHSLHPH-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-14(2,3)9-4-5-10-8(6-9)7-11(19-10)12-15-16-13(18)17-12/h7,9H,4-6H2,1-3H3,(H,16,18)/t9-/m1/s1.
What are the key properties of 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 294.44 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7063538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).