5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol

C10H12OS — CID 141041296

IUPAC5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
SMILESCC(C)(C)c1ccc(O)c2c1S2
InChIInChI=1S/C10H12OS/c1-10(2,3)6-4-5-7(11)9-8(6)12-9/h4-5,11H,1-3H3
InChIKeyXLZDGPDCNTWENV-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.15
Rot. Bonds

About 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol

5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol (PubChem CID 141041296) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
PubChem CID141041296
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
SMILESCC(C)(C)c1ccc(O)c2c1S2
InChIInChI=1S/C10H12OS/c1-10(2,3)6-4-5-7(11)9-8(6)12-9/h4-5,11H,1-3H3
InChIKeyXLZDGPDCNTWENV-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The IUPAC name of 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol (CID 141041296) is 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol.
What is the SMILES notation for 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The canonical SMILES for 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol is CC(C)(C)c1ccc(O)c2c1S2.
What is the InChIKey of 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The InChIKey is XLZDGPDCNTWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-10(2,3)6-4-5-7(11)9-8(6)12-9/h4-5,11H,1-3H3.
What are the key properties of 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol has a molecular weight of 180.27 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 141041296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).