5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole

C17H18O4S — CID 60593329

IUPAC5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
SMILESCOc1ccc(SCCCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O4S/c1-18-13-3-6-15(7-4-13)22-10-2-9-19-14-5-8-16-17(11-14)21-12-20-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyKKUUDGJOXSTZQO-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.99
Rot. Bonds7

About 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole

5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole (PubChem CID 60593329) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
PubChem CID60593329
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
SMILESCOc1ccc(SCCCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18O4S/c1-18-13-3-6-15(7-4-13)22-10-2-9-19-14-5-8-16-17(11-14)21-12-20-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyKKUUDGJOXSTZQO-UHFFFAOYSA-N
XLogP3.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60593352
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111072001
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine
CID 100611469

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole?
The IUPAC name of 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole (CID 60593329) is 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole?
The canonical SMILES for 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole is COc1ccc(SCCCOc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole?
The InChIKey is KKUUDGJOXSTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-18-13-3-6-15(7-4-13)22-10-2-9-19-14-5-8-16-17(11-14)21-12-20-16/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole?
5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole has a molecular weight of 318.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole is sourced from PubChem (CID 60593329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).