5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole

C17H16O3S — CID 71498929

IUPAC5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1cc2c(c(Sc3ccccc3)c1OC)OCO2
InChIInChI=1S/C17H16O3S/c1-3-7-12-10-14-16(20-11-19-14)17(15(12)18-2)21-13-8-5-4-6-9-13/h3-6,8-10H,1,7,11H2,2H3
InChIKeyDZNFOZPNJDFPEV-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.30
Rot. Bonds5

About 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole

5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole (PubChem CID 71498929) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole
PubChem CID71498929
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole
SMILESC=CCc1cc2c(c(Sc3ccccc3)c1OC)OCO2
InChIInChI=1S/C17H16O3S/c1-3-7-12-10-14-16(20-11-19-14)17(15(12)18-2)21-13-8-5-4-6-9-13/h3-6,8-10H,1,7,11H2,2H3
InChIKeyDZNFOZPNJDFPEV-UHFFFAOYSA-N
XLogP4.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole?
The IUPAC name of 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole (CID 71498929) is 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole.
What is the SMILES notation for 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole?
The canonical SMILES for 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole is C=CCc1cc2c(c(Sc3ccccc3)c1OC)OCO2.
What is the InChIKey of 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole?
The InChIKey is DZNFOZPNJDFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-7-12-10-14-16(20-11-19-14)17(15(12)18-2)21-13-8-5-4-6-9-13/h3-6,8-10H,1,7,11H2,2H3.
What are the key properties of 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole?
5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole has a molecular weight of 300.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole is sourced from PubChem (CID 71498929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).