6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol

C17H24O2S — CID 11098338

IUPAC6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol
SMILESCCC(=C=C(Sc1ccccc1)C(O)C(C)(C)C)OC
InChIInChI=1S/C17H24O2S/c1-6-13(19-5)12-15(16(18)17(2,3)4)20-14-10-8-7-9-11-14/h7-11,16,18H,6H2,1-5H3
InChIKeyILBWXEHPGNFIFX-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.61
Rot. Bonds5

About 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol

6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol (PubChem CID 11098338) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol.

Molecular Properties

Compound Name6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol
PubChem CID11098338
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol
SMILESCCC(=C=C(Sc1ccccc1)C(O)C(C)(C)C)OC
InChIInChI=1S/C17H24O2S/c1-6-13(19-5)12-15(16(18)17(2,3)4)20-14-10-8-7-9-11-14/h7-11,16,18H,6H2,1-5H3
InChIKeyILBWXEHPGNFIFX-UHFFFAOYSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol?
The IUPAC name of 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol (CID 11098338) is 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol.
What is the SMILES notation for 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol?
The canonical SMILES for 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol is CCC(=C=C(Sc1ccccc1)C(O)C(C)(C)C)OC.
What is the InChIKey of 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol?
The InChIKey is ILBWXEHPGNFIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-6-13(19-5)12-15(16(18)17(2,3)4)20-14-10-8-7-9-11-14/h7-11,16,18H,6H2,1-5H3.
What are the key properties of 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol?
6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol has a molecular weight of 292.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol is sourced from PubChem (CID 11098338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).