[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

C17H15NO6S — CID 7678537

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-25-16-7-6-11(8-13(16)18(20)21)17(19)23-10-12-9-22-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyUAXSAWHVQJPRSJ-LBPRGKRZSA-N
MW361.38 g/mol
LogP3.31
Rot. Bonds5

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678537) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678537
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-25-16-7-6-11(8-13(16)18(20)21)17(19)23-10-12-9-22-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyUAXSAWHVQJPRSJ-LBPRGKRZSA-N
XLogP3.31
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate 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

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199246
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7434501
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7433320
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 97061510
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7678537) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OC[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-].
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is UAXSAWHVQJPRSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-25-16-7-6-11(8-13(16)18(20)21)17(19)23-10-12-9-22-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 361.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).