N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide

C13H17NO2S — CID 10060719

IUPACN-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2c1SCCO2
InChIInChI=1S/C13H17NO2S/c1-10(15)14-7-3-5-11-4-2-6-12-13(11)17-9-8-16-12/h2,4,6H,3,5,7-9H2,1H3,(H,14,15)
InChIKeyLJDISWXEJRVNQV-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.24
Rot. Bonds4

About N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide

N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide (PubChem CID 10060719) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide
PubChem CID10060719
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2c1SCCO2
InChIInChI=1S/C13H17NO2S/c1-10(15)14-7-3-5-11-4-2-6-12-13(11)17-9-8-16-12/h2,4,6H,3,5,7-9H2,1H3,(H,14,15)
InChIKeyLJDISWXEJRVNQV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide (CID 10060719) is N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide is CC(=O)NCCCc1cccc2c1SCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide?
The InChIKey is LJDISWXEJRVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(15)14-7-3-5-11-4-2-6-12-13(11)17-9-8-16-12/h2,4,6H,3,5,7-9H2,1H3,(H,14,15).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide?
N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide 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 N-[3-(2,3-dihydro-1,4-benzoxathiin-5-yl)propyl]acetamide is sourced from PubChem (CID 10060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).