(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol

C13H22O2S — CID 11195882

IUPAC(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
SMILESCC1([C@@H](O)CS(=O)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C13H22O2S/c1-12(2,3)16(15)10-11(14)13(4)8-6-5-7-9-13/h6-9,11,14H,5,10H2,1-4H3/t11-,16?/m0/s1
InChIKeyCXBQYELJNKVILO-CHPOKUKFSA-N
MW242.38 g/mol
LogP2.42
Rot. Bonds3

About (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol

(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol (PubChem CID 11195882) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
PubChem CID11195882
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
SMILESCC1([C@@H](O)CS(=O)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C13H22O2S/c1-12(2,3)16(15)10-11(14)13(4)8-6-5-7-9-13/h6-9,11,14H,5,10H2,1-4H3/t11-,16?/m0/s1
InChIKeyCXBQYELJNKVILO-CHPOKUKFSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.42
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-(1-methylcyclohexa-2,5-dien-1-yl)ethanol 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

(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
CID 134896590
(2R,4R,5S)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11253136
(4S,5R)-5-methyl-2-(1-methylcyclohexa-2,5-dien-1-yl)-1,4-oxathiane 4-oxide
CID 11333619
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-[(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
(1R)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060181
(1S)-2-methyl-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060182
(1R)-2-methyl-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060183

Frequently Asked Questions

What is the IUPAC name of (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol?
The IUPAC name of (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol (CID 11195882) is (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol.
What is the SMILES notation for (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol?
The canonical SMILES for (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol is CC1([C@@H](O)CS(=O)C(C)(C)C)C=CCC=C1.
What is the InChIKey of (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol?
The InChIKey is CXBQYELJNKVILO-CHPOKUKFSA-N. The full InChI is InChI=1S/C13H22O2S/c1-12(2,3)16(15)10-11(14)13(4)8-6-5-7-9-13/h6-9,11,14H,5,10H2,1-4H3/t11-,16?/m0/s1.
What are the key properties of (1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol?
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol has a molecular weight of 242.38 g/mol, XLogP of 2.42, 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-(1-methylcyclohexa-2,5-dien-1-yl)ethanol is sourced from PubChem (CID 11195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).