1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione

C16H13NO4S — CID 143817255

IUPAC1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione
SMILESO=C1COc2ccccc2O1.S=C1COc2ccccc2N1
InChIInChI=1S/C8H7NOS.C8H6O3/c11-8-5-10-7-4-2-1-3-6(7)9-8;9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,9,11);1-4H,5H2
InChIKeyBJNWUHKXAPANML-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.80
Rot. Bonds

About 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione

1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione (PubChem CID 143817255) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione
PubChem CID143817255
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione
SMILESO=C1COc2ccccc2O1.S=C1COc2ccccc2N1
InChIInChI=1S/C8H7NOS.C8H6O3/c11-8-5-10-7-4-2-1-3-6(7)9-8;9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,9,11);1-4H,5H2
InChIKeyBJNWUHKXAPANML-UHFFFAOYSA-N
XLogP2.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
7-amino-4H-1,4-benzoxazine-3-thione
CID 86593929
(35Z)-2,12,16,26,33,38-hexaoxa-5,23-diazapentacyclo[37.4.0.06,11.017,22.027,32]tritetraconta-1(43),6,8,10,17,19,21,27,29,31,35,39,41-tridecaene-4,24-dione
CID 177419199
4H-pyrido[3,2-b][1,4]oxazine-3-thione
CID 91621570
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
10H-phenoxazine
CID 161421901
9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
CID 15468632
5-methyl-4H-1,5-benzoxazepin-3-one
CID 83668267
3,4-dihydro-1H-quinoline-2-thione
CID 3037435
(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 143582552
4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene
CID 163910304
1-(6,11-dihydrobenzo[c][1,5]benzoxazepin-9-yl)ethanone
CID 135039301

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione?
The IUPAC name of 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione (CID 143817255) is 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione is O=C1COc2ccccc2O1.S=C1COc2ccccc2N1.
What is the InChIKey of 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione?
The InChIKey is BJNWUHKXAPANML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS.C8H6O3/c11-8-5-10-7-4-2-1-3-6(7)9-8;9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,9,11);1-4H,5H2.
What are the key properties of 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione?
1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione has a molecular weight of 315.35 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 143817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).