4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol

C17H16O3S — CID 89368483

IUPAC4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol
SMILESC=CCc1cc2c(c(SCc3ccccc3)c1O)OCO2
InChIInChI=1S/C17H16O3S/c1-2-6-13-9-14-16(20-11-19-14)17(15(13)18)21-10-12-7-4-3-5-8-12/h2-5,7-9,18H,1,6,10-11H2
InChIKeyDQCHFKPMPOBIHC-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.14
Rot. Bonds5

About 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol

4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol (PubChem CID 89368483) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol
PubChem CID89368483
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol
SMILESC=CCc1cc2c(c(SCc3ccccc3)c1O)OCO2
InChIInChI=1S/C17H16O3S/c1-2-6-13-9-14-16(20-11-19-14)17(15(13)18)21-10-12-7-4-3-5-8-12/h2-5,7-9,18H,1,6,10-11H2
InChIKeyDQCHFKPMPOBIHC-UHFFFAOYSA-N
XLogP4.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol?
The IUPAC name of 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol (CID 89368483) is 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol is C=CCc1cc2c(c(SCc3ccccc3)c1O)OCO2.
What is the InChIKey of 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol?
The InChIKey is DQCHFKPMPOBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-6-13-9-14-16(20-11-19-14)17(15(13)18)21-10-12-7-4-3-5-8-12/h2-5,7-9,18H,1,6,10-11H2.
What are the key properties of 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol?
4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol has a molecular weight of 300.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol is sourced from PubChem (CID 89368483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).