4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol

C11H16OS — CID 154249922

IUPAC4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol
SMILESCC1=C(O)C(C(C)(C)C)=CC2SC12
InChIInChI=1S/C11H16OS/c1-6-9(12)7(11(2,3)4)5-8-10(6)13-8/h5,8,10,12H,1-4H3
InChIKeyNGTNEMFALWOFBI-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.29
Rot. Bonds

About 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol

4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol (PubChem CID 154249922) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol
PubChem CID154249922
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol
SMILESCC1=C(O)C(C(C)(C)C)=CC2SC12
InChIInChI=1S/C11H16OS/c1-6-9(12)7(11(2,3)4)5-8-10(6)13-8/h5,8,10,12H,1-4H3
InChIKeyNGTNEMFALWOFBI-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol 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 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol?
The IUPAC name of 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol (CID 154249922) is 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol.
What is the SMILES notation for 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol?
The canonical SMILES for 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol is CC1=C(O)C(C(C)(C)C)=CC2SC12.
What is the InChIKey of 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol?
The InChIKey is NGTNEMFALWOFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-6-9(12)7(11(2,3)4)5-8-10(6)13-8/h5,8,10,12H,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol?
4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol has a molecular weight of 196.31 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol is sourced from PubChem (CID 154249922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).