2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide

C17H15NO3S — CID 11645315

IUPAC2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide
SMILESNC(=O)CSCc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H15NO3S/c18-17(19)11-22-10-12-5-1-2-6-13(12)16-9-20-14-7-3-4-8-15(14)21-16/h1-9H,10-11H2,(H2,18,19)
InChIKeyFIDAROMXCXBXCJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.17
Rot. Bonds5

About 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide

2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide (PubChem CID 11645315) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide
PubChem CID11645315
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide
SMILESNC(=O)CSCc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H15NO3S/c18-17(19)11-22-10-12-5-1-2-6-13(12)16-9-20-14-7-3-4-8-15(14)21-16/h1-9H,10-11H2,(H2,18,19)
InChIKeyFIDAROMXCXBXCJ-UHFFFAOYSA-N
XLogP3.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide (CID 11645315) is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide is NC(=O)CSCc1ccccc1C1=COc2ccccc2O1.
What is the InChIKey of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide?
The InChIKey is FIDAROMXCXBXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c18-17(19)11-22-10-12-5-1-2-6-13(12)16-9-20-14-7-3-4-8-15(14)21-16/h1-9H,10-11H2,(H2,18,19).
What are the key properties of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide?
2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide has a molecular weight of 313.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 11645315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).