2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H16ClNO3S — CID 2176585

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-14-4-2-1-3-12(14)10-23-11-17(20)19-13-5-6-15-16(9-13)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyITALQBGJJAIMNH-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2176585) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2176585
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16ClNO3S/c18-14-4-2-1-3-12(14)10-23-11-17(20)19-13-5-6-15-16(9-13)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyITALQBGJJAIMNH-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2176585) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is ITALQBGJJAIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-14-4-2-1-3-12(14)10-23-11-17(20)19-13-5-6-15-16(9-13)22-8-7-21-15/h1-6,9H,7-8,10-11H2,(H,19,20).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 349.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2176585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).