(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol

C12H20O2S — CID 134896590

IUPAC(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
SMILESCC(C)(C)S(=O)C[C@H](O)C1C=CCC=C1
InChIInChI=1S/C12H20O2S/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h5-8,10-11,13H,4,9H2,1-3H3/t11-,15?/m0/s1
InChIKeyRZYYZKIIQOCDND-VPHXOMNUSA-N
MW228.36 g/mol
LogP2.03
Rot. Bonds3

About (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol

(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol (PubChem CID 134896590) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol.

Molecular Properties

Compound Name(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
PubChem CID134896590
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
SMILESCC(C)(C)S(=O)C[C@H](O)C1C=CCC=C1
InChIInChI=1S/C12H20O2S/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h5-8,10-11,13H,4,9H2,1-3H3/t11-,15?/m0/s1
InChIKeyRZYYZKIIQOCDND-VPHXOMNUSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methylhex-2-en-3-ylsulfanyl)propane-1,2-diol
CID 123526385
1-(2-Hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol
CID 141429813
1-(Cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol
CID 142016588
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
CID 11195882
3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
CID 11436785
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737996
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737997
(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737999
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 14738001
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 14738002
(1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060179
(1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060180

Frequently Asked Questions

What is the IUPAC name of (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol?
The IUPAC name of (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol (CID 134896590) is (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol.
What is the SMILES notation for (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol?
The canonical SMILES for (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol is CC(C)(C)S(=O)C[C@H](O)C1C=CCC=C1.
What is the InChIKey of (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol?
The InChIKey is RZYYZKIIQOCDND-VPHXOMNUSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h5-8,10-11,13H,4,9H2,1-3H3/t11-,15?/m0/s1.
What are the key properties of (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol?
(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol has a molecular weight of 228.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol is sourced from PubChem (CID 134896590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).