2-nitrooctylsulfanylbenzene

C14H21NO2S — CID 54262979

IUPAC2-nitrooctylsulfanylbenzene
SMILESCCCCCCC(CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H21NO2S/c1-2-3-4-6-9-13(15(16)17)12-18-14-10-7-5-8-11-14/h5,7-8,10-11,13H,2-4,6,9,12H2,1H3
InChIKeyFESLFZFRIUABQA-UHFFFAOYSA-N
MW267.39 g/mol
LogP4.39
Rot. Bonds9

About 2-nitrooctylsulfanylbenzene

2-nitrooctylsulfanylbenzene (PubChem CID 54262979) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-nitrooctylsulfanylbenzene.

Molecular Properties

Compound Name2-nitrooctylsulfanylbenzene
PubChem CID54262979
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-nitrooctylsulfanylbenzene
SMILESCCCCCCC(CSc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H21NO2S/c1-2-3-4-6-9-13(15(16)17)12-18-14-10-7-5-8-11-14/h5,7-8,10-11,13H,2-4,6,9,12H2,1H3
InChIKeyFESLFZFRIUABQA-UHFFFAOYSA-N
XLogP4.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,9-dinitroheptadecylbenzene
CID 91298274
1-phenylsulfanylundecan-2-ol
CID 65142065
7-nitrohexadecane
CID 87201115
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
1-phenylsulfanylheptan-2-ylhydrazine
CID 105228217
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
2-bromohexylsulfanylbenzene
CID 15892245
2-phenylsulfanyltetradecanoic acid
CID 15555175
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of 2-nitrooctylsulfanylbenzene?
The IUPAC name of 2-nitrooctylsulfanylbenzene (CID 54262979) is 2-nitrooctylsulfanylbenzene.
What is the SMILES notation for 2-nitrooctylsulfanylbenzene?
The canonical SMILES for 2-nitrooctylsulfanylbenzene is CCCCCCC(CSc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitrooctylsulfanylbenzene?
The InChIKey is FESLFZFRIUABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-3-4-6-9-13(15(16)17)12-18-14-10-7-5-8-11-14/h5,7-8,10-11,13H,2-4,6,9,12H2,1H3.
What are the key properties of 2-nitrooctylsulfanylbenzene?
2-nitrooctylsulfanylbenzene has a molecular weight of 267.39 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooctylsulfanylbenzene is sourced from PubChem (CID 54262979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).