[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene

C10H12N2O4S — CID 86219122

IUPAC[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
SMILESO=[N+]([O-])CCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H12N2O4S/c13-11(14)6-7-17-10(8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBYEDFFKOHWOPBV-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.01
Rot. Bonds7

About [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene

[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene (PubChem CID 86219122) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene.

Molecular Properties

Compound Name[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
PubChem CID86219122
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
SMILESO=[N+]([O-])CCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H12N2O4S/c13-11(14)6-7-17-10(8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyBYEDFFKOHWOPBV-UHFFFAOYSA-N
XLogP2.01
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
CID 3008575
(2-nitro-1-phenylethyl)benzene
CID 11521460
N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide
CID 70036248
2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
CID 70167970
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2-nitro-1-phenylethyl) nitrite
CID 163739993
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
CID 23724975
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane
CID 88676625

Frequently Asked Questions

What is the IUPAC name of [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene?
The IUPAC name of [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene (CID 86219122) is [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene.
What is the SMILES notation for [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene?
The canonical SMILES for [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene is O=[N+]([O-])CCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene?
The InChIKey is BYEDFFKOHWOPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-11(14)6-7-17-10(8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene?
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene has a molecular weight of 256.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene is sourced from PubChem (CID 86219122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).