2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol

C12H12N2O5S — CID 5248992

IUPAC2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
SMILESO=[N+]([O-])c1ccc(SC(CO)=C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5S/c15-7-12(8-2-1-3-8)20-11-5-4-9(13(16)17)6-10(11)14(18)19/h4-6,15H,1-3,7H2
InChIKeyLBCMPQBBMNHORQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.03
Rot. Bonds5

About 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol

2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol (PubChem CID 5248992) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol.

Molecular Properties

Compound Name2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
PubChem CID5248992
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
SMILESO=[N+]([O-])c1ccc(SC(CO)=C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5S/c15-7-12(8-2-1-3-8)20-11-5-4-9(13(16)17)6-10(11)14(18)19/h4-6,15H,1-3,7H2
InChIKeyLBCMPQBBMNHORQ-UHFFFAOYSA-N
XLogP3.03
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.03
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

(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
CID 16638425
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate
CID 73176764
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
azane;2,4-dinitrophenol;hydrate
CID 174664401

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol?
The IUPAC name of 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol (CID 5248992) is 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol.
What is the SMILES notation for 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol?
The canonical SMILES for 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol is O=[N+]([O-])c1ccc(SC(CO)=C2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol?
The InChIKey is LBCMPQBBMNHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-7-12(8-2-1-3-8)20-11-5-4-9(13(16)17)6-10(11)14(18)19/h4-6,15H,1-3,7H2.
What are the key properties of 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol?
2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol has a molecular weight of 296.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol is sourced from PubChem (CID 5248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).