2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane

C17H24O2S2 — CID 71333117

IUPAC2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane
SMILESC=CCCCC1(c2ccc(OC)c(OC)c2)SCCCS1
InChIInChI=1S/C17H24O2S2/c1-4-5-6-10-17(20-11-7-12-21-17)14-8-9-15(18-2)16(13-14)19-3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyGISVTXCBFGZALC-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.08
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane

2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane (PubChem CID 71333117) has the molecular formula C17H24O2S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane
PubChem CID71333117
Molecular FormulaC17H24O2S2
Molecular Weight324.51 g/mol
Exact Mass324.12
IUPAC Name2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane
SMILESC=CCCCC1(c2ccc(OC)c(OC)c2)SCCCS1
InChIInChI=1S/C17H24O2S2/c1-4-5-6-10-17(20-11-7-12-21-17)14-8-9-15(18-2)16(13-14)19-3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyGISVTXCBFGZALC-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane (CID 71333117) is 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane is C=CCCCC1(c2ccc(OC)c(OC)c2)SCCCS1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane?
The InChIKey is GISVTXCBFGZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S2/c1-4-5-6-10-17(20-11-7-12-21-17)14-8-9-15(18-2)16(13-14)19-3/h4,8-9,13H,1,5-7,10-12H2,2-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane?
2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane has a molecular weight of 324.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane is sourced from PubChem (CID 71333117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).