3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol

C16H25NOS — CID 79816991

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)CC(Cc2nc(C(C)(C)C)cs2)=CC(O)C1
InChIInChI=1S/C16H25NOS/c1-15(2,3)13-10-19-14(17-13)7-11-6-12(18)9-16(4,5)8-11/h6,10,12,18H,7-9H2,1-5H3
InChIKeyAIUPYYDCHLTWTA-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.09
Rot. Bonds2

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol (PubChem CID 79816991) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
PubChem CID79816991
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
SMILESCC1(C)CC(Cc2nc(C(C)(C)C)cs2)=CC(O)C1
InChIInChI=1S/C16H25NOS/c1-15(2,3)13-10-19-14(17-13)7-11-6-12(18)9-16(4,5)8-11/h6,10,12,18H,7-9H2,1-5H3
InChIKeyAIUPYYDCHLTWTA-UHFFFAOYSA-N
XLogP4.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol (CID 79816991) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol is CC1(C)CC(Cc2nc(C(C)(C)C)cs2)=CC(O)C1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol?
The InChIKey is AIUPYYDCHLTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)13-10-19-14(17-13)7-11-6-12(18)9-16(4,5)8-11/h6,10,12,18H,7-9H2,1-5H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol has a molecular weight of 279.45 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 79816991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).