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

C6H12N2O2S — CID 119098845

IUPACN-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
SMILESCCCN/C(=C/[N+](=O)[O-])SC
InChIInChI=1S/C6H12N2O2S/c1-3-4-7-6(11-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-
InChIKeyOWCCAJROUOTMOE-WAYWQWQTSA-N
MW176.24 g/mol
LogP1.42
Rot. Bonds5

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

N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine (PubChem CID 119098845) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine.

Molecular Properties

Compound NameN-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
PubChem CID119098845
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
SMILESCCCN/C(=C/[N+](=O)[O-])SC
InChIInChI=1S/C6H12N2O2S/c1-3-4-7-6(11-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-
InChIKeyOWCCAJROUOTMOE-WAYWQWQTSA-N
XLogP1.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The IUPAC name of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine (CID 119098845) is N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine.
What is the SMILES notation for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The canonical SMILES for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine is CCCN/C(=C/[N+](=O)[O-])SC.
What is the InChIKey of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The InChIKey is OWCCAJROUOTMOE-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-4-7-6(11-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-.
What are the key properties of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine has a molecular weight of 176.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine is sourced from PubChem (CID 119098845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).