1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone

C16H13NO5S — CID 9111991

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5S/c1-10(18)11-2-5-16(13(8-11)17(19)20)23-12-3-4-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3
InChIKeySABMVUOLLPTPEP-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone (PubChem CID 9111991) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
PubChem CID9111991
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5S/c1-10(18)11-2-5-16(13(8-11)17(19)20)23-12-3-4-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3
InChIKeySABMVUOLLPTPEP-UHFFFAOYSA-N
XLogP3.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
CID 113437432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone (CID 9111991) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone?
The InChIKey is SABMVUOLLPTPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-10(18)11-2-5-16(13(8-11)17(19)20)23-12-3-4-14-15(9-12)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone has a molecular weight of 331.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 9111991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).