1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane

C7H11NO2S — CID 130506462

IUPAC1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane
SMILESCSC1(/C=C/[N+](=O)[O-])CCC1
InChIInChI=1S/C7H11NO2S/c1-11-7(3-2-4-7)5-6-8(9)10/h5-6H,2-4H2,1H3/b6-5+
InChIKeyDCLHBVUKVGSRCJ-AATRIKPKSA-N
MW173.24 g/mol
LogP2.06
Rot. Bonds3

About 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane

1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane (PubChem CID 130506462) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane.

Molecular Properties

Compound Name1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane
PubChem CID130506462
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane
SMILESCSC1(/C=C/[N+](=O)[O-])CCC1
InChIInChI=1S/C7H11NO2S/c1-11-7(3-2-4-7)5-6-8(9)10/h5-6H,2-4H2,1H3/b6-5+
InChIKeyDCLHBVUKVGSRCJ-AATRIKPKSA-N
XLogP2.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.06
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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Related Compounds

1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane
CID 130506461
2-methyl-2-[(E)-2-nitroethenyl]thiolane
CID 131242101

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane?
The IUPAC name of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane (CID 130506462) is 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane.
What is the SMILES notation for 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane?
The canonical SMILES for 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane is CSC1(/C=C/[N+](=O)[O-])CCC1.
What is the InChIKey of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane?
The InChIKey is DCLHBVUKVGSRCJ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11-7(3-2-4-7)5-6-8(9)10/h5-6H,2-4H2,1H3/b6-5+.
What are the key properties of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane?
1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane has a molecular weight of 173.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclobutane is sourced from PubChem (CID 130506462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).