1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate

C16H14O4S — CID 8777258

IUPAC1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
SMILESCSCc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14O4S/c1-21-9-11-3-2-4-12(7-11)16(17)20-13-5-6-14-15(8-13)19-10-18-14/h2-8H,9-10H2,1H3
InChIKeyLYIRAOOSONTARY-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.50
Rot. Bonds4

About 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate

1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate (PubChem CID 8777258) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
PubChem CID8777258
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
SMILESCSCc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14O4S/c1-21-9-11-3-2-4-12(7-11)16(17)20-13-5-6-14-15(8-13)19-10-18-14/h2-8H,9-10H2,1H3
InChIKeyLYIRAOOSONTARY-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2561414
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
3-(methylsulfanylmethyl)benzoate
CID 7129113
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2669322
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
N-methoxy-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 60717294

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate (CID 8777258) is 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate is CSCc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate?
The InChIKey is LYIRAOOSONTARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-21-9-11-3-2-4-12(7-11)16(17)20-13-5-6-14-15(8-13)19-10-18-14/h2-8H,9-10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate?
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate has a molecular weight of 302.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 8777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).