1-nitro-3-propoxysulfanylbenzene

C9H11NO3S — CID 143236959

IUPAC1-nitro-3-propoxysulfanylbenzene
SMILESCCCOSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-2-6-13-14-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3
InChIKeyMPDBKRQXCFKXSZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP3.03
Rot. Bonds5

About 1-nitro-3-propoxysulfanylbenzene

1-nitro-3-propoxysulfanylbenzene (PubChem CID 143236959) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-nitro-3-propoxysulfanylbenzene.

Molecular Properties

Compound Name1-nitro-3-propoxysulfanylbenzene
PubChem CID143236959
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name1-nitro-3-propoxysulfanylbenzene
SMILESCCCOSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-2-6-13-14-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3
InChIKeyMPDBKRQXCFKXSZ-UHFFFAOYSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
CID 142108998
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
CID 171071962
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
S-(3-nitrophenyl) methanethioate
CID 91545239
1-nitro-3-octoxybenzene
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propyl N-(3-nitrophenyl)carbamate
CID 522989
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-propoxysulfanylbenzene?
The IUPAC name of 1-nitro-3-propoxysulfanylbenzene (CID 143236959) is 1-nitro-3-propoxysulfanylbenzene.
What is the SMILES notation for 1-nitro-3-propoxysulfanylbenzene?
The canonical SMILES for 1-nitro-3-propoxysulfanylbenzene is CCCOSc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-propoxysulfanylbenzene?
The InChIKey is MPDBKRQXCFKXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-6-13-14-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-nitro-3-propoxysulfanylbenzene?
1-nitro-3-propoxysulfanylbenzene has a molecular weight of 213.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-propoxysulfanylbenzene is sourced from PubChem (CID 143236959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).