2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

C15H19NO4S — CID 95966717

IUPAC2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESCCC(=O)N1CC(C)(C)Oc2ccc(SCC(=O)O)cc21
InChIInChI=1S/C15H19NO4S/c1-4-13(17)16-9-15(2,3)20-12-6-5-10(7-11(12)16)21-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyOLGDRPJWGMUGAG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.78
Rot. Bonds4

About 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (PubChem CID 95966717) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
PubChem CID95966717
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESCCC(=O)N1CC(C)(C)Oc2ccc(SCC(=O)O)cc21
InChIInChI=1S/C15H19NO4S/c1-4-13(17)16-9-15(2,3)20-12-6-5-10(7-11(12)16)21-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyOLGDRPJWGMUGAG-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (CID 95966717) is 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is CCC(=O)N1CC(C)(C)Oc2ccc(SCC(=O)O)cc21.
What is the InChIKey of 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The InChIKey is OLGDRPJWGMUGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-13(17)16-9-15(2,3)20-12-6-5-10(7-11(12)16)21-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is sourced from PubChem (CID 95966717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).