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

C14H19NO2S — CID 104526946

IUPAC4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(CS)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C14H19NO2S/c1-2-11(10-18)9-15-7-8-17-13-6-4-3-5-12(13)14(15)16/h3-6,11,18H,2,7-10H2,1H3
InChIKeyLETQZAPMHPWPMV-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.48
Rot. Bonds4

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

4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526946) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526946
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCC(CS)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C14H19NO2S/c1-2-11(10-18)9-15-7-8-17-13-6-4-3-5-12(13)14(15)16/h3-6,11,18H,2,7-10H2,1H3
InChIKeyLETQZAPMHPWPMV-UHFFFAOYSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.48
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-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948
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
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526946) is 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCC(CS)CN1CCOc2ccccc2C1=O.
What is the InChIKey of 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LETQZAPMHPWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-11(10-18)9-15-7-8-17-13-6-4-3-5-12(13)14(15)16/h3-6,11,18H,2,7-10H2,1H3.
What are the key properties of 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 265.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).