1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene

C10H12N2O5S — CID 10333418

IUPAC1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
SMILESCC[C@@H](C)OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-3-7(2)17-18-10-5-4-8(11(13)14)6-9(10)12(15)16/h4-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyMLGGIAMWHLDFBX-SSDOTTSWSA-N
MW272.28 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene

1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene (PubChem CID 10333418) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
PubChem CID10333418
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
SMILESCC[C@@H](C)OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-3-7(2)17-18-10-5-4-8(11(13)14)6-9(10)12(15)16/h4-7H,3H2,1-2H3/t7-/m1/s1
InChIKeyMLGGIAMWHLDFBX-SSDOTTSWSA-N
XLogP3.33
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.33
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene?
The IUPAC name of 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene (CID 10333418) is 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene?
The canonical SMILES for 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene is CC[C@@H](C)OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene?
The InChIKey is MLGGIAMWHLDFBX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-7(2)17-18-10-5-4-8(11(13)14)6-9(10)12(15)16/h4-7H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene?
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene has a molecular weight of 272.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene is sourced from PubChem (CID 10333418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).