6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one

C13H18N2O2S — CID 116853539

IUPAC6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(SC(C)(C)CN)cc2NC1=O
InChIInChI=1S/C13H18N2O2S/c1-8-12(16)15-10-6-9(4-5-11(10)17-8)18-13(2,3)7-14/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyDRBYGJUVDXCYAG-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.24
Rot. Bonds3

About 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one

6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116853539) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116853539
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(SC(C)(C)CN)cc2NC1=O
InChIInChI=1S/C13H18N2O2S/c1-8-12(16)15-10-6-9(4-5-11(10)17-8)18-13(2,3)7-14/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyDRBYGJUVDXCYAG-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 116853539) is 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(SC(C)(C)CN)cc2NC1=O.
What is the InChIKey of 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DRBYGJUVDXCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-12(16)15-10-6-9(4-5-11(10)17-8)18-13(2,3)7-14/h4-6,8H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116853539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).