7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one

C13H16N2O3S — CID 106494007

IUPAC7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1SCC1CCCO1)NC(=O)CO2
InChIInChI=1S/C13H16N2O3S/c14-9-4-11-10(15-13(16)6-18-11)5-12(9)19-7-8-2-1-3-17-8/h4-5,8H,1-3,6-7,14H2,(H,15,16)
InChIKeyJHOUJAQKNBJHMD-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.87
Rot. Bonds3

About 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one

7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one (PubChem CID 106494007) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
PubChem CID106494007
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1SCC1CCCO1)NC(=O)CO2
InChIInChI=1S/C13H16N2O3S/c14-9-4-11-10(15-13(16)6-18-11)5-12(9)19-7-8-2-1-3-17-8/h4-5,8H,1-3,6-7,14H2,(H,15,16)
InChIKeyJHOUJAQKNBJHMD-UHFFFAOYSA-N
XLogP1.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-methyl-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 6624144
6-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92683774
5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
CID 106493994
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 61219502
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one (CID 106494007) is 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1SCC1CCCO1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JHOUJAQKNBJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-9-4-11-10(15-13(16)6-18-11)5-12(9)19-7-8-2-1-3-17-8/h4-5,8H,1-3,6-7,14H2,(H,15,16).
What are the key properties of 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one?
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 280.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 106494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).