5-(4-methylphenyl)sulfanyl-1,3-benzodioxole

C14H12O2S — CID 18712803

IUPAC5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
SMILESCc1ccc(Sc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12O2S/c1-10-2-4-11(5-3-10)17-12-6-7-13-14(8-12)16-9-15-13/h2-8H,9H2,1H3
InChIKeyGIXOBMNKWSCRHN-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.87
Rot. Bonds2

About 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole

5-(4-methylphenyl)sulfanyl-1,3-benzodioxole (PubChem CID 18712803) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
PubChem CID18712803
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
SMILESCc1ccc(Sc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12O2S/c1-10-2-4-11(5-3-10)17-12-6-7-13-14(8-12)16-9-15-13/h2-8H,9H2,1H3
InChIKeyGIXOBMNKWSCRHN-UHFFFAOYSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole?
The IUPAC name of 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole (CID 18712803) is 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole.
What is the SMILES notation for 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole?
The canonical SMILES for 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole is Cc1ccc(Sc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole?
The InChIKey is GIXOBMNKWSCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-10-2-4-11(5-3-10)17-12-6-7-13-14(8-12)16-9-15-13/h2-8H,9H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole?
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole has a molecular weight of 244.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanyl-1,3-benzodioxole is sourced from PubChem (CID 18712803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).