1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone

C13H17NO2S — CID 82050777

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C13H17NO2S/c1-2-7-17-9-12(15)10-3-4-13-11(8-10)14-5-6-16-13/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyQFNGNAFMZUOODQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.82
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone (PubChem CID 82050777) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
PubChem CID82050777
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C13H17NO2S/c1-2-7-17-9-12(15)10-3-4-13-11(8-10)14-5-6-16-13/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyQFNGNAFMZUOODQ-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 82050758
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260674
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
2-[bis(2-methoxyethyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 95415184
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethanone
CID 82261202
1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 82261221
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone (CID 82050777) is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone is CCCSCC(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone?
The InChIKey is QFNGNAFMZUOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-7-17-9-12(15)10-3-4-13-11(8-10)14-5-6-16-13/h3-4,8,14H,2,5-7,9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone has a molecular weight of 251.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 82050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).