2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene

C17H20O2S — CID 10708508

IUPAC2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene
SMILESCOC(/C=C(\C)CSc1ccc2ccccc2c1)OC
InChIInChI=1S/C17H20O2S/c1-13(10-17(18-2)19-3)12-20-16-9-8-14-6-4-5-7-15(14)11-16/h4-11,17H,12H2,1-3H3/b13-10+
InChIKeyKXYMFYCTWBQIPQ-JLHYYAGUSA-N
MW288.41 g/mol
LogP4.50
Rot. Bonds6

About 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene

2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene (PubChem CID 10708508) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene.

Molecular Properties

Compound Name2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene
PubChem CID10708508
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene
SMILESCOC(/C=C(\C)CSc1ccc2ccccc2c1)OC
InChIInChI=1S/C17H20O2S/c1-13(10-17(18-2)19-3)12-20-16-9-8-14-6-4-5-7-15(14)11-16/h4-11,17H,12H2,1-3H3/b13-10+
InChIKeyKXYMFYCTWBQIPQ-JLHYYAGUSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene?
The IUPAC name of 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene (CID 10708508) is 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene.
What is the SMILES notation for 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene?
The canonical SMILES for 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene is COC(/C=C(\C)CSc1ccc2ccccc2c1)OC.
What is the InChIKey of 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene?
The InChIKey is KXYMFYCTWBQIPQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20O2S/c1-13(10-17(18-2)19-3)12-20-16-9-8-14-6-4-5-7-15(14)11-16/h4-11,17H,12H2,1-3H3/b13-10+.
What are the key properties of 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene?
2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene has a molecular weight of 288.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene is sourced from PubChem (CID 10708508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).