1-(4-nitrophenyl)sulfanylpentan-2-amine

C11H16N2O2S — CID 64611764

IUPAC1-(4-nitrophenyl)sulfanylpentan-2-amine
SMILESCCCC(N)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-2-3-9(12)8-16-11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8,12H2,1H3
InChIKeyKFPURUWRPWMSJD-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.81
Rot. Bonds6

About 1-(4-nitrophenyl)sulfanylpentan-2-amine

1-(4-nitrophenyl)sulfanylpentan-2-amine (PubChem CID 64611764) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfanylpentan-2-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfanylpentan-2-amine
PubChem CID64611764
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-(4-nitrophenyl)sulfanylpentan-2-amine
SMILESCCCC(N)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-2-3-9(12)8-16-11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8,12H2,1H3
InChIKeyKFPURUWRPWMSJD-UHFFFAOYSA-N
XLogP2.81
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfanylpentan-2-amine?
The IUPAC name of 1-(4-nitrophenyl)sulfanylpentan-2-amine (CID 64611764) is 1-(4-nitrophenyl)sulfanylpentan-2-amine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfanylpentan-2-amine?
The canonical SMILES for 1-(4-nitrophenyl)sulfanylpentan-2-amine is CCCC(N)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfanylpentan-2-amine?
The InChIKey is KFPURUWRPWMSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-3-9(12)8-16-11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8,12H2,1H3.
What are the key properties of 1-(4-nitrophenyl)sulfanylpentan-2-amine?
1-(4-nitrophenyl)sulfanylpentan-2-amine has a molecular weight of 240.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfanylpentan-2-amine is sourced from PubChem (CID 64611764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).