8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine

C14H13NO5S — CID 112780744

IUPAC8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(CSCc3ccco3)c1)OCOC2
InChIInChI=1S/C14H13NO5S/c16-15(17)12-4-10-6-18-9-20-14(10)11(5-12)7-21-8-13-2-1-3-19-13/h1-5H,6-9H2
InChIKeyHCDTVPMGQUINQR-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.49
Rot. Bonds5

About 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine

8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine (PubChem CID 112780744) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
PubChem CID112780744
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(CSCc3ccco3)c1)OCOC2
InChIInChI=1S/C14H13NO5S/c16-15(17)12-4-10-6-18-9-20-14(10)11(5-12)7-21-8-13-2-1-3-19-13/h1-5H,6-9H2
InChIKeyHCDTVPMGQUINQR-UHFFFAOYSA-N
XLogP3.49
TPSA74.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.49
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'}

Analyze 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine 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

1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 87014654
3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2122906
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate
CID 2740571
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
CID 8776233

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine (CID 112780744) is 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine is O=[N+]([O-])c1cc2c(c(CSCc3ccco3)c1)OCOC2.
What is the InChIKey of 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine?
The InChIKey is HCDTVPMGQUINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-15(17)12-4-10-6-18-9-20-14(10)11(5-12)7-21-8-13-2-1-3-19-13/h1-5H,6-9H2.
What are the key properties of 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine?
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine has a molecular weight of 307.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 112780744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).