1-nitro-4-pentoxysulfanylbenzene

C11H15NO3S — CID 86164010

IUPAC1-nitro-4-pentoxysulfanylbenzene
SMILESCCCCCOSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3
InChIKeyJYXGYLXVLWGEJI-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.81
Rot. Bonds7

About 1-nitro-4-pentoxysulfanylbenzene

1-nitro-4-pentoxysulfanylbenzene (PubChem CID 86164010) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-nitro-4-pentoxysulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-pentoxysulfanylbenzene
PubChem CID86164010
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name1-nitro-4-pentoxysulfanylbenzene
SMILESCCCCCOSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3
InChIKeyJYXGYLXVLWGEJI-UHFFFAOYSA-N
XLogP3.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.81
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-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-nitro-4-octadecoxybenzene
CID 4258205
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
4-nitrophenol;1-nonoxynonane
CID 69294501
1-nitro-3-propoxysulfanylbenzene
CID 143236959
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-pentoxysulfanylbenzene?
The IUPAC name of 1-nitro-4-pentoxysulfanylbenzene (CID 86164010) is 1-nitro-4-pentoxysulfanylbenzene.
What is the SMILES notation for 1-nitro-4-pentoxysulfanylbenzene?
The canonical SMILES for 1-nitro-4-pentoxysulfanylbenzene is CCCCCOSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-pentoxysulfanylbenzene?
The InChIKey is JYXGYLXVLWGEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-nitro-4-pentoxysulfanylbenzene?
1-nitro-4-pentoxysulfanylbenzene has a molecular weight of 241.31 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-pentoxysulfanylbenzene is sourced from PubChem (CID 86164010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).