2,4-dinitro-1-pentylsulfinylbenzene

C11H14N2O5S — CID 154197608

IUPAC2,4-dinitro-1-pentylsulfinylbenzene
SMILESCCCCCS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-2-3-4-7-19(18)11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyCLARQPDSMSOEGF-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.80
Rot. Bonds7

About 2,4-dinitro-1-pentylsulfinylbenzene

2,4-dinitro-1-pentylsulfinylbenzene (PubChem CID 154197608) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2,4-dinitro-1-pentylsulfinylbenzene.

Molecular Properties

Compound Name2,4-dinitro-1-pentylsulfinylbenzene
PubChem CID154197608
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2,4-dinitro-1-pentylsulfinylbenzene
SMILESCCCCCS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-2-3-4-7-19(18)11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyCLARQPDSMSOEGF-UHFFFAOYSA-N
XLogP2.80
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
CID 19779481
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
2-(4-ethylsulfinyl-3-nitrophenyl)-2-pentyl-1,3-dioxolane
CID 138395464
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
CID 154146462
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-(4-chloro-2-nitrophenyl)sulfinylethanol
CID 117060540
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-pentylsulfinylbenzene?
The IUPAC name of 2,4-dinitro-1-pentylsulfinylbenzene (CID 154197608) is 2,4-dinitro-1-pentylsulfinylbenzene.
What is the SMILES notation for 2,4-dinitro-1-pentylsulfinylbenzene?
The canonical SMILES for 2,4-dinitro-1-pentylsulfinylbenzene is CCCCCS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-1-pentylsulfinylbenzene?
The InChIKey is CLARQPDSMSOEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-2-3-4-7-19(18)11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 2,4-dinitro-1-pentylsulfinylbenzene?
2,4-dinitro-1-pentylsulfinylbenzene has a molecular weight of 286.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-pentylsulfinylbenzene is sourced from PubChem (CID 154197608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).