2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one

C16H14N2O2S — CID 134101761

IUPAC2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-16-13-8-4-5-9-14(13)20-15(17-18-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyTUWNRXLBFMCBMI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.06
Rot. Bonds4

About 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one

2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 134101761) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID134101761
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-16-13-8-4-5-9-14(13)20-15(17-18-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyTUWNRXLBFMCBMI-UHFFFAOYSA-N
XLogP3.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
CID 134066675
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 135646870
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 134066461
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 134066491
N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-4-yl]-2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]acetamide
CID 74224538
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 134066676
2,2-dibenzyl-3H-1,3-benzoxazin-4-one
CID 10019468
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
3-ethyl-2-methylsulfanyl-4H-1,4-benzoxazepin-5-one
CID 143892155
2-(benzylsulfanylmethyl)-3H-pteridin-4-one
CID 135536693
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
3-(benzylsulfanylmethyl)pyridine
CID 3025143

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one (CID 134101761) is 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one is O=C1NN=C(CSCc2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is TUWNRXLBFMCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-16-13-8-4-5-9-14(13)20-15(17-18-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19).
What are the key properties of 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 298.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 134101761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).