2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

C11H16OS — CID 88609115

IUPAC2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCC1=CC=C(C(C)(C)C)C2(O)SC12
InChIInChI=1S/C11H16OS/c1-7-5-6-8(10(2,3)4)11(12)9(7)13-11/h5-6,9,12H,1-4H3
InChIKeyNCNRHVQAAWPTFD-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.72
Rot. Bonds

About 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 88609115) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID88609115
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCC1=CC=C(C(C)(C)C)C2(O)SC12
InChIInChI=1S/C11H16OS/c1-7-5-6-8(10(2,3)4)11(12)9(7)13-11/h5-6,9,12H,1-4H3
InChIKeyNCNRHVQAAWPTFD-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 88609115) is 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is CC1=CC=C(C(C)(C)C)C2(O)SC12.
What is the InChIKey of 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is NCNRHVQAAWPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-7-5-6-8(10(2,3)4)11(12)9(7)13-11/h5-6,9,12H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 196.31 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 88609115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).