5-(2-phenylsulfanylethoxy)-1,3-benzodioxole

C15H14O3S — CID 79404002

IUPAC5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
SMILESc1ccc(SCCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14O3S/c1-2-4-13(5-3-1)19-9-8-16-12-6-7-14-15(10-12)18-11-17-14/h1-7,10H,8-9,11H2
InChIKeyZMJCNBTXRWVXAT-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.59
Rot. Bonds5

About 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole

5-(2-phenylsulfanylethoxy)-1,3-benzodioxole (PubChem CID 79404002) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
PubChem CID79404002
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
SMILESc1ccc(SCCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14O3S/c1-2-4-13(5-3-1)19-9-8-16-12-6-7-14-15(10-12)18-11-17-14/h1-7,10H,8-9,11H2
InChIKeyZMJCNBTXRWVXAT-UHFFFAOYSA-N
XLogP3.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-methoxyphenyl)sulfanylpropoxy]-1,3-benzodioxole
CID 60593329
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
5-(3-phenylprop-2-enoxy)-1,3-benzodioxole
CID 54275545
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547
4-(1,3-benzodioxol-5-yloxy)-2-(2-methylphenyl)butan-1-amine
CID 82138216

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole?
The IUPAC name of 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole (CID 79404002) is 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole?
The canonical SMILES for 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole is c1ccc(SCCOc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole?
The InChIKey is ZMJCNBTXRWVXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-2-4-13(5-3-1)19-9-8-16-12-6-7-14-15(10-12)18-11-17-14/h1-7,10H,8-9,11H2.
What are the key properties of 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole?
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole has a molecular weight of 274.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylsulfanylethoxy)-1,3-benzodioxole is sourced from PubChem (CID 79404002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).