4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine

C11H16N2O2S — CID 82180233

IUPAC4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
SMILESNCCCCSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c12-7-1-2-8-16-9-10-3-5-11(6-4-10)13(14)15/h3-6H,1-2,7-9,12H2
InChIKeyPWPVFEYQVFGOPU-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.57
Rot. Bonds7

About 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine

4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine (PubChem CID 82180233) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
PubChem CID82180233
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
SMILESNCCCCSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c12-7-1-2-8-16-9-10-3-5-11(6-4-10)13(14)15/h3-6H,1-2,7-9,12H2
InChIKeyPWPVFEYQVFGOPU-UHFFFAOYSA-N
XLogP2.57
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
CID 139087845
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine (CID 82180233) is 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine is NCCCCSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine?
The InChIKey is PWPVFEYQVFGOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-7-1-2-8-16-9-10-3-5-11(6-4-10)13(14)15/h3-6H,1-2,7-9,12H2.
What are the key properties of 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine?
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 82180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).