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

C12H15NO5S — CID 66137231

IUPAC3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H15NO5S/c1-8(2-3-14)19-12-7-11-10(17-4-5-18-11)6-9(12)13(15)16/h6-8,14H,2-5H2,1H3
InChIKeyWEQOFFPNXJYNAI-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.23
Rot. Bonds5

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

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol (PubChem CID 66137231) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
PubChem CID66137231
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H15NO5S/c1-8(2-3-14)19-12-7-11-10(17-4-5-18-11)6-9(12)13(15)16/h6-8,14H,2-5H2,1H3
InChIKeyWEQOFFPNXJYNAI-UHFFFAOYSA-N
XLogP2.23
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.23
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'}

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Related Compounds

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
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-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 96564388
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol (CID 66137231) is 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol is CC(CCO)Sc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol?
The InChIKey is WEQOFFPNXJYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(2-3-14)19-12-7-11-10(17-4-5-18-11)6-9(12)13(15)16/h6-8,14H,2-5H2,1H3.
What are the key properties of 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol?
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol has a molecular weight of 285.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 66137231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).