2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one

C10H11NO2S — CID 82355440

IUPAC2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCSc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C10H11NO2S/c1-6-10(12)11-8-5-7(14-2)3-4-9(8)13-6/h3-6H,1-2H3,(H,11,12)
InChIKeyGQQNQNPQKBGHPW-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.13
Rot. Bonds1

About 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one

2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 82355440) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID82355440
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCSc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C10H11NO2S/c1-6-10(12)11-8-5-7(14-2)3-4-9(8)13-6/h3-6H,1-2H3,(H,11,12)
InChIKeyGQQNQNPQKBGHPW-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116852559
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 116853539
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 115166089
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one (CID 82355440) is 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one is CSc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GQQNQNPQKBGHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6-10(12)11-8-5-7(14-2)3-4-9(8)13-6/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one?
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 209.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).