6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one

C12H15NO3S — CID 116852559

IUPAC6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(CO)Sc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO3S/c1-7(6-14)17-9-3-4-11-10(5-9)13-12(15)8(2)16-11/h3-5,7-8,14H,6H2,1-2H3,(H,13,15)
InChIKeyPDONUHSFVNYWQQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.88
Rot. Bonds3

About 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116852559) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116852559
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(CO)Sc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO3S/c1-7(6-14)17-9-3-4-11-10(5-9)13-12(15)8(2)16-11/h3-5,7-8,14H,6H2,1-2H3,(H,13,15)
InChIKeyPDONUHSFVNYWQQ-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 116853539
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116852559) is 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC(CO)Sc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PDONUHSFVNYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7(6-14)17-9-3-4-11-10(5-9)13-12(15)8(2)16-11/h3-5,7-8,14H,6H2,1-2H3,(H,13,15).
What are the key properties of 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 253.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropan-2-ylsulfanyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116852559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).