N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine

C7H14N2O2S — CID 88756396

IUPACN-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine
SMILESCCCCN/C(=C/SC)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O2S/c1-3-4-5-8-7(6-12-2)9(10)11/h6,8H,3-5H2,1-2H3/b7-6-
InChIKeyAPOFJMHWRSEQGL-SREVYHEPSA-N
MW190.27 g/mol
LogP1.81
Rot. Bonds6

About N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine

N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine (PubChem CID 88756396) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine.

Molecular Properties

Compound NameN-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine
PubChem CID88756396
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameN-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine
SMILESCCCCN/C(=C/SC)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O2S/c1-3-4-5-8-7(6-12-2)9(10)11/h6,8H,3-5H2,1-2H3/b7-6-
InChIKeyAPOFJMHWRSEQGL-SREVYHEPSA-N
XLogP1.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.81
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

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N-butyl-2-methyl-3-methylsulfanylbutanamide
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CID 4599533
1,2-dibutylguanidine;nitric acid
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CID 3026651

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine?
The IUPAC name of N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine (CID 88756396) is N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine.
What is the SMILES notation for N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine?
The canonical SMILES for N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine is CCCCN/C(=C/SC)[N+](=O)[O-].
What is the InChIKey of N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine?
The InChIKey is APOFJMHWRSEQGL-SREVYHEPSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-3-4-5-8-7(6-12-2)9(10)11/h6,8H,3-5H2,1-2H3/b7-6-.
What are the key properties of N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine?
N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine has a molecular weight of 190.27 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine is sourced from PubChem (CID 88756396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).