1-hexylsulfanyl-4-nitrobenzene

C12H17NO2S — CID 13010697

IUPAC1-hexylsulfanyl-4-nitrobenzene
SMILESCCCCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3
InChIKeyHYZIZVBZMSMISV-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.27
Rot. Bonds7

About 1-hexylsulfanyl-4-nitrobenzene

1-hexylsulfanyl-4-nitrobenzene (PubChem CID 13010697) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-hexylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-hexylsulfanyl-4-nitrobenzene
PubChem CID13010697
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-hexylsulfanyl-4-nitrobenzene
SMILESCCCCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3
InChIKeyHYZIZVBZMSMISV-UHFFFAOYSA-N
XLogP4.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.27
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-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-butylsulfanyl-4-nitrobenzene
CID 12617397
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
S-octyl 4-nitrobenzenecarbothioate
CID 12809680

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-hexylsulfanyl-4-nitrobenzene (CID 13010697) is 1-hexylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-hexylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-hexylsulfanyl-4-nitrobenzene is CCCCCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-hexylsulfanyl-4-nitrobenzene?
The InChIKey is HYZIZVBZMSMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-hexylsulfanyl-4-nitrobenzene?
1-hexylsulfanyl-4-nitrobenzene has a molecular weight of 239.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 13010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).