7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one

C10H11NO2S — CID 116994736

IUPAC7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCS)ccc2N1
InChIInChI=1S/C10H11NO2S/c12-10-6-13-9-5-7(3-4-14)1-2-8(9)11-10/h1-2,5,14H,3-4,6H2,(H,11,12)
InChIKeyBWLWXCFWYBYRBM-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.49
Rot. Bonds2

About 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one

7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116994736) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
PubChem CID116994736
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CCS)ccc2N1
InChIInChI=1S/C10H11NO2S/c12-10-6-13-9-5-7(3-4-14)1-2-8(9)11-10/h1-2,5,14H,3-4,6H2,(H,11,12)
InChIKeyBWLWXCFWYBYRBM-UHFFFAOYSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
7-(morpholin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994745
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535

Frequently Asked Questions

What is the IUPAC name of 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one (CID 116994736) is 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(CCS)ccc2N1.
What is the InChIKey of 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BWLWXCFWYBYRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c12-10-6-13-9-5-7(3-4-14)1-2-8(9)11-10/h1-2,5,14H,3-4,6H2,(H,11,12).
What are the key properties of 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one?
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 209.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).