6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one

C12H16N2O2S — CID 116908828

IUPAC6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(CS)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O2S/c1-14(2)10(7-17)8-3-4-11-9(5-8)13-12(15)6-16-11/h3-5,10,17H,6-7H2,1-2H3,(H,13,15)
InChIKeyJWKWXVWHHOYUAQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.55
Rot. Bonds3

About 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one

6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116908828) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
PubChem CID116908828
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(CS)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O2S/c1-14(2)10(7-17)8-3-4-11-9(5-8)13-12(15)6-16-11/h3-5,10,17H,6-7H2,1-2H3,(H,13,15)
InChIKeyJWKWXVWHHOYUAQ-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633

Frequently Asked Questions

What is the IUPAC name of 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one (CID 116908828) is 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one is CN(C)C(CS)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JWKWXVWHHOYUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14(2)10(7-17)8-3-4-11-9(5-8)13-12(15)6-16-11/h3-5,10,17H,6-7H2,1-2H3,(H,13,15).
What are the key properties of 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116908828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).