4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C16H23NO2S — CID 104526948

IUPAC4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)(C)C(CS)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C16H23NO2S/c1-16(2,3)12(11-20)10-17-8-9-19-14-7-5-4-6-13(14)15(17)18/h4-7,12,20H,8-11H2,1-3H3
InChIKeyXVPKYQILEJYCAM-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.11
Rot. Bonds3

About 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526948) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526948
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)(C)C(CS)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C16H23NO2S/c1-16(2,3)12(11-20)10-17-8-9-19-14-7-5-4-6-13(14)15(17)18/h4-7,12,20H,8-11H2,1-3H3
InChIKeyXVPKYQILEJYCAM-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526932
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526948) is 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(C)(C)C(CS)CN1CCOc2ccccc2C1=O.
What is the InChIKey of 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is XVPKYQILEJYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,3)12(11-20)10-17-8-9-19-14-7-5-4-6-13(14)15(17)18/h4-7,12,20H,8-11H2,1-3H3.
What are the key properties of 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 293.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).