2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol

C10H11NO5S — CID 43384942

IUPAC2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1cc2c(cc1SCCO)OCCO2
InChIInChI=1S/C10H11NO5S/c12-1-4-17-10-6-9-8(15-2-3-16-9)5-7(10)11(13)14/h5-6,12H,1-4H2
InChIKeyPQEXDJYUAGRKGL-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.45
Rot. Bonds4

About 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol

2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol (PubChem CID 43384942) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
PubChem CID43384942
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1cc2c(cc1SCCO)OCCO2
InChIInChI=1S/C10H11NO5S/c12-1-4-17-10-6-9-8(15-2-3-16-9)5-7(10)11(13)14/h5-6,12H,1-4H2
InChIKeyPQEXDJYUAGRKGL-UHFFFAOYSA-N
XLogP1.45
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
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'}

Analyze 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 96564388
(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
CID 1210953
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
CID 7044759
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
CID 7122386
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845

Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol (CID 43384942) is 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol is O=[N+]([O-])c1cc2c(cc1SCCO)OCCO2.
What is the InChIKey of 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol?
The InChIKey is PQEXDJYUAGRKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-1-4-17-10-6-9-8(15-2-3-16-9)5-7(10)11(13)14/h5-6,12H,1-4H2.
What are the key properties of 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol?
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol has a molecular weight of 257.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol is sourced from PubChem (CID 43384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).