6-(4-nitrophenyl)hexane-1-thiol

C12H17NO2S — CID 10586091

IUPAC6-(4-nitrophenyl)hexane-1-thiol
SMILESO=[N+]([O-])c1ccc(CCCCCCS)cc1
InChIInChI=1S/C12H17NO2S/c14-13(15)12-8-6-11(7-9-12)5-3-1-2-4-10-16/h6-9,16H,1-5,10H2
InChIKeyDARAGYXNLLTEBK-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.63
Rot. Bonds7

About 6-(4-nitrophenyl)hexane-1-thiol

6-(4-nitrophenyl)hexane-1-thiol (PubChem CID 10586091) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 6-(4-nitrophenyl)hexane-1-thiol.

Molecular Properties

Compound Name6-(4-nitrophenyl)hexane-1-thiol
PubChem CID10586091
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name6-(4-nitrophenyl)hexane-1-thiol
SMILESO=[N+]([O-])c1ccc(CCCCCCS)cc1
InChIInChI=1S/C12H17NO2S/c14-13(15)12-8-6-11(7-9-12)5-3-1-2-4-10-16/h6-9,16H,1-5,10H2
InChIKeyDARAGYXNLLTEBK-UHFFFAOYSA-N
XLogP3.63
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
5-(4-nitrophenyl)pentanenitrile
CID 13350834
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
5-(4-nitrophenyl)pentyl acetate
CID 101451915
[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
CID 162304211
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
4-(6-sulfanylhexyl)benzenethiol
CID 86209304

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)hexane-1-thiol?
The IUPAC name of 6-(4-nitrophenyl)hexane-1-thiol (CID 10586091) is 6-(4-nitrophenyl)hexane-1-thiol.
What is the SMILES notation for 6-(4-nitrophenyl)hexane-1-thiol?
The canonical SMILES for 6-(4-nitrophenyl)hexane-1-thiol is O=[N+]([O-])c1ccc(CCCCCCS)cc1.
What is the InChIKey of 6-(4-nitrophenyl)hexane-1-thiol?
The InChIKey is DARAGYXNLLTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-13(15)12-8-6-11(7-9-12)5-3-1-2-4-10-16/h6-9,16H,1-5,10H2.
What are the key properties of 6-(4-nitrophenyl)hexane-1-thiol?
6-(4-nitrophenyl)hexane-1-thiol has a molecular weight of 239.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)hexane-1-thiol is sourced from PubChem (CID 10586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).