4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole

C11H12O3S — CID 121219367

IUPAC4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole
SMILESC=CCOc1ccc2c(c1SC)OCO2
InChIInChI=1S/C11H12O3S/c1-3-6-12-9-5-4-8-10(11(9)15-2)14-7-13-8/h3-5H,1,6-7H2,2H3
InChIKeyAIQOCPLYWMMCLB-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.70
Rot. Bonds4

About 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole

4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole (PubChem CID 121219367) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole.

Molecular Properties

Compound Name4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole
PubChem CID121219367
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole
SMILESC=CCOc1ccc2c(c1SC)OCO2
InChIInChI=1S/C11H12O3S/c1-3-6-12-9-5-4-8-10(11(9)15-2)14-7-13-8/h3-5H,1,6-7H2,2H3
InChIKeyAIQOCPLYWMMCLB-UHFFFAOYSA-N
XLogP2.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(5-prop-2-enoxy-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
CID 118091003
4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole
CID 91017639
5-methoxy-6-prop-2-enoxy-2,3-dihydro-1,4-benzodioxine
CID 121015180
4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
CID 117283483
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
4-methoxy-6-[(2R,3S)-5-methoxy-3-methyl-6-prop-2-enoxy-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
CID 101288382
1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117419709

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole?
The IUPAC name of 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole (CID 121219367) is 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole.
What is the SMILES notation for 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole?
The canonical SMILES for 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole is C=CCOc1ccc2c(c1SC)OCO2.
What is the InChIKey of 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole?
The InChIKey is AIQOCPLYWMMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-6-12-9-5-4-8-10(11(9)15-2)14-7-13-8/h3-5H,1,6-7H2,2H3.
What are the key properties of 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole?
4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole has a molecular weight of 224.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole is sourced from PubChem (CID 121219367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).