4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide

C13H17NO2S — CID 10131203

IUPAC4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide
SMILESCNC(=O)CCCc1cccc2c1SCCO2
InChIInChI=1S/C13H17NO2S/c1-14-12(15)7-3-5-10-4-2-6-11-13(10)17-9-8-16-11/h2,4,6H,3,5,7-9H2,1H3,(H,14,15)
InChIKeyUHYGNCSJJAWXBS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.24
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide

4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide (PubChem CID 10131203) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide
PubChem CID10131203
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide
SMILESCNC(=O)CCCc1cccc2c1SCCO2
InChIInChI=1S/C13H17NO2S/c1-14-12(15)7-3-5-10-4-2-6-11-13(10)17-9-8-16-11/h2,4,6H,3,5,7-9H2,1H3,(H,14,15)
InChIKeyUHYGNCSJJAWXBS-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide (CID 10131203) is 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide is CNC(=O)CCCc1cccc2c1SCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide?
The InChIKey is UHYGNCSJJAWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14-12(15)7-3-5-10-4-2-6-11-13(10)17-9-8-16-11/h2,4,6H,3,5,7-9H2,1H3,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide?
4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide has a molecular weight of 251.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide is sourced from PubChem (CID 10131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).