2-methylsulfanyl-1-nitropent-1-ene

C6H11NO2S — CID 167673578

IUPAC2-methylsulfanyl-1-nitropent-1-ene
SMILESCCCC(=C[N+](=O)[O-])SC
InChIInChI=1S/C6H11NO2S/c1-3-4-6(10-2)5-7(8)9/h5H,3-4H2,1-2H3
InChIKeyUMIWWMUYBMBKKM-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.27
Rot. Bonds4

About 2-methylsulfanyl-1-nitropent-1-ene

2-methylsulfanyl-1-nitropent-1-ene (PubChem CID 167673578) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-methylsulfanyl-1-nitropent-1-ene.

Molecular Properties

Compound Name2-methylsulfanyl-1-nitropent-1-ene
PubChem CID167673578
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name2-methylsulfanyl-1-nitropent-1-ene
SMILESCCCC(=C[N+](=O)[O-])SC
InChIInChI=1S/C6H11NO2S/c1-3-4-6(10-2)5-7(8)9/h5H,3-4H2,1-2H3
InChIKeyUMIWWMUYBMBKKM-UHFFFAOYSA-N
XLogP2.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methylsulfanyl-1-nitropent-1-ene?
The IUPAC name of 2-methylsulfanyl-1-nitropent-1-ene (CID 167673578) is 2-methylsulfanyl-1-nitropent-1-ene.
What is the SMILES notation for 2-methylsulfanyl-1-nitropent-1-ene?
The canonical SMILES for 2-methylsulfanyl-1-nitropent-1-ene is CCCC(=C[N+](=O)[O-])SC.
What is the InChIKey of 2-methylsulfanyl-1-nitropent-1-ene?
The InChIKey is UMIWWMUYBMBKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-4-6(10-2)5-7(8)9/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanyl-1-nitropent-1-ene?
2-methylsulfanyl-1-nitropent-1-ene has a molecular weight of 161.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-nitropent-1-ene is sourced from PubChem (CID 167673578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).