2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide

C15H21NO3S — CID 75369771

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSCc1cccc2c1OCCO2
InChIInChI=1S/C15H21NO3S/c1-11(2)8-16-14(17)10-20-9-12-4-3-5-13-15(12)19-7-6-18-13/h3-5,11H,6-10H2,1-2H3,(H,16,17)
InChIKeySIIGUESDCKBJEL-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.46
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide (PubChem CID 75369771) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide
PubChem CID75369771
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSCc1cccc2c1OCCO2
InChIInChI=1S/C15H21NO3S/c1-11(2)8-16-14(17)10-20-9-12-4-3-5-13-15(12)19-7-6-18-13/h3-5,11H,6-10H2,1-2H3,(H,16,17)
InChIKeySIIGUESDCKBJEL-UHFFFAOYSA-N
XLogP2.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 134058118
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56580103
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide (CID 75369771) is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSCc1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide?
The InChIKey is SIIGUESDCKBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)8-16-14(17)10-20-9-12-4-3-5-13-15(12)19-7-6-18-13/h3-5,11H,6-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide has a molecular weight of 295.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 75369771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).