1-nitro-1-(1-nitropentylsulfanyl)pentane

C10H20N2O4S — CID 87931277

IUPAC1-nitro-1-(1-nitropentylsulfanyl)pentane
SMILESCCCCC(SC(CCCC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-3-5-7-9(11(13)14)17-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyMJNCTCSQMHIKFM-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.31
Rot. Bonds10

About 1-nitro-1-(1-nitropentylsulfanyl)pentane

1-nitro-1-(1-nitropentylsulfanyl)pentane (PubChem CID 87931277) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-nitro-1-(1-nitropentylsulfanyl)pentane.

Molecular Properties

Compound Name1-nitro-1-(1-nitropentylsulfanyl)pentane
PubChem CID87931277
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name1-nitro-1-(1-nitropentylsulfanyl)pentane
SMILESCCCCC(SC(CCCC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-3-5-7-9(11(13)14)17-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyMJNCTCSQMHIKFM-UHFFFAOYSA-N
XLogP3.31
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-nitro-1-(1-nitropentylsulfanyl)pentane 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

5-nitrononadecane
CID 167528506
2-methyl-1-nitrohexane
CID 146882628
hexadecyl(trihexyl)phosphanium;trinitromethane
CID 175421700
2-nitrohexanoic acid
CID 57436977
2-nitrohexan-1-ol
CID 21389445
(3R)-2-nitroheptan-3-ol
CID 57225952
1,2-dinitrohexane
CID 13130230
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
7-nitrohexadecane
CID 87201115
2-methylhexyl nitrate
CID 14767741
azane;tetrabutylphosphanium;chloride;hydrochloride
CID 174751452

Frequently Asked Questions

What is the IUPAC name of 1-nitro-1-(1-nitropentylsulfanyl)pentane?
The IUPAC name of 1-nitro-1-(1-nitropentylsulfanyl)pentane (CID 87931277) is 1-nitro-1-(1-nitropentylsulfanyl)pentane.
What is the SMILES notation for 1-nitro-1-(1-nitropentylsulfanyl)pentane?
The canonical SMILES for 1-nitro-1-(1-nitropentylsulfanyl)pentane is CCCCC(SC(CCCC)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-nitro-1-(1-nitropentylsulfanyl)pentane?
The InChIKey is MJNCTCSQMHIKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-5-7-9(11(13)14)17-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-nitro-1-(1-nitropentylsulfanyl)pentane?
1-nitro-1-(1-nitropentylsulfanyl)pentane has a molecular weight of 264.35 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1-(1-nitropentylsulfanyl)pentane is sourced from PubChem (CID 87931277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).