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

C6H9NO2S — CID 130506461

IUPAC1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane
SMILESCSC1(/C=C/[N+](=O)[O-])CC1
InChIInChI=1S/C6H9NO2S/c1-10-6(2-3-6)4-5-7(8)9/h4-5H,2-3H2,1H3/b5-4+
InChIKeyHBLIDFRYWWSXGO-SNAWJCMRSA-N
MW159.21 g/mol
LogP1.67
Rot. Bonds3

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

1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane (PubChem CID 130506461) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane.

Molecular Properties

Compound Name1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane
PubChem CID130506461
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane
SMILESCSC1(/C=C/[N+](=O)[O-])CC1
InChIInChI=1S/C6H9NO2S/c1-10-6(2-3-6)4-5-7(8)9/h4-5H,2-3H2,1H3/b5-4+
InChIKeyHBLIDFRYWWSXGO-SNAWJCMRSA-N
XLogP1.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.67
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]cyclobutane
CID 130506462
4-(Methylsulfanyl)-1-nitrobut-1-ene
CID 165675902

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane?
The IUPAC name of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane (CID 130506461) is 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane.
What is the SMILES notation for 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane?
The canonical SMILES for 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane is CSC1(/C=C/[N+](=O)[O-])CC1.
What is the InChIKey of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane?
The InChIKey is HBLIDFRYWWSXGO-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-10-6(2-3-6)4-5-7(8)9/h4-5H,2-3H2,1H3/b5-4+.
What are the key properties of 1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane?
1-methylsulfanyl-1-[(E)-2-nitroethenyl]cyclopropane has a molecular weight of 159.21 g/mol, XLogP of 1.67, 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]cyclopropane is sourced from PubChem (CID 130506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).