8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol

C21H30O2S — CID 142981816

IUPAC8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol
SMILESCC(C)(O)CCCCCCS(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C21H30O2S/c1-21(2,22)16-8-3-4-9-17-24(23)20-14-12-19(13-15-20)18-10-6-5-7-11-18/h6,10-15,22H,3-5,7-9,16-17H2,1-2H3
InChIKeyWLKIRGBLOMONJM-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.25
Rot. Bonds9

About 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol

8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol (PubChem CID 142981816) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol.

Molecular Properties

Compound Name8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol
PubChem CID142981816
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol
SMILESCC(C)(O)CCCCCCS(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C21H30O2S/c1-21(2,22)16-8-3-4-9-17-24(23)20-14-12-19(13-15-20)18-10-6-5-7-11-18/h6,10-15,22H,3-5,7-9,16-17H2,1-2H3
InChIKeyWLKIRGBLOMONJM-UHFFFAOYSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol?
The IUPAC name of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol (CID 142981816) is 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol.
What is the SMILES notation for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol?
The canonical SMILES for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol is CC(C)(O)CCCCCCS(=O)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol?
The InChIKey is WLKIRGBLOMONJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-21(2,22)16-8-3-4-9-17-24(23)20-14-12-19(13-15-20)18-10-6-5-7-11-18/h6,10-15,22H,3-5,7-9,16-17H2,1-2H3.
What are the key properties of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol?
8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol has a molecular weight of 346.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)sulfinyl-2-methyloctan-2-ol is sourced from PubChem (CID 142981816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).