3-(4-nitrophenyl)butyl thiocyanate

C11H12N2O2S — CID 112717782

IUPAC3-(4-nitrophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2S/c1-9(6-7-16-8-12)10-2-4-11(5-3-10)13(14)15/h2-5,9H,6-7H2,1H3
InChIKeyAUGQHFBREJSRPR-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.30
Rot. Bonds5

About 3-(4-nitrophenyl)butyl thiocyanate

3-(4-nitrophenyl)butyl thiocyanate (PubChem CID 112717782) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(4-nitrophenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-nitrophenyl)butyl thiocyanate
PubChem CID112717782
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(4-nitrophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2S/c1-9(6-7-16-8-12)10-2-4-11(5-3-10)13(14)15/h2-5,9H,6-7H2,1H3
InChIKeyAUGQHFBREJSRPR-UHFFFAOYSA-N
XLogP3.30
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
1-hexan-2-yl-4-nitrobenzene
CID 57119541
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
bis(4-nitrophenyl)methanol
CID 12768612

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)butyl thiocyanate?
The IUPAC name of 3-(4-nitrophenyl)butyl thiocyanate (CID 112717782) is 3-(4-nitrophenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-nitrophenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-nitrophenyl)butyl thiocyanate is CC(CCSC#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)butyl thiocyanate?
The InChIKey is AUGQHFBREJSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-9(6-7-16-8-12)10-2-4-11(5-3-10)13(14)15/h2-5,9H,6-7H2,1H3.
What are the key properties of 3-(4-nitrophenyl)butyl thiocyanate?
3-(4-nitrophenyl)butyl thiocyanate has a molecular weight of 236.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)butyl thiocyanate is sourced from PubChem (CID 112717782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).