3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine

C11H16N2O2S — CID 66230941

IUPAC3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-9(5-6-12)16-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9H,5-6,8,12H2,1H3
InChIKeyIMRPKBPCXGEDHV-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.57
Rot. Bonds6

About 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine

3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine (PubChem CID 66230941) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
PubChem CID66230941
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-9(5-6-12)16-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9H,5-6,8,12H2,1H3
InChIKeyIMRPKBPCXGEDHV-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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

2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
CID 66228844
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine (CID 66230941) is 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine?
The InChIKey is IMRPKBPCXGEDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9(5-6-12)16-8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9H,5-6,8,12H2,1H3.
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine?
3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66230941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).