(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol

C16H22O2S — CID 102297346

IUPAC(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol
SMILESCC(C)(C)C(O)/C=C/C=C/CS(=O)c1ccccc1
InChIInChI=1S/C16H22O2S/c1-16(2,3)15(17)12-8-5-9-13-19(18)14-10-6-4-7-11-14/h4-12,15,17H,13H2,1-3H3/b9-5+,12-8+
InChIKeyPNALFEBAPWAOGD-PIHCAMFYSA-N
MW278.42 g/mol
LogP3.31
Rot. Bonds5

About (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol

(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol (PubChem CID 102297346) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol
PubChem CID102297346
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol
SMILESCC(C)(C)C(O)/C=C/C=C/CS(=O)c1ccccc1
InChIInChI=1S/C16H22O2S/c1-16(2,3)15(17)12-8-5-9-13-19(18)14-10-6-4-7-11-14/h4-12,15,17H,13H2,1-3H3/b9-5+,12-8+
InChIKeyPNALFEBAPWAOGD-PIHCAMFYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol (CID 102297346) is (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol is CC(C)(C)C(O)/C=C/C=C/CS(=O)c1ccccc1.
What is the InChIKey of (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol?
The InChIKey is PNALFEBAPWAOGD-PIHCAMFYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-16(2,3)15(17)12-8-5-9-13-19(18)14-10-6-4-7-11-14/h4-12,15,17H,13H2,1-3H3/b9-5+,12-8+.
What are the key properties of (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol?
(4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol has a molecular weight of 278.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-8-(benzenesulfinyl)-2,2-dimethylocta-4,6-dien-3-ol is sourced from PubChem (CID 102297346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).