(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene

C4H7NO3S2 — CID 10130230

IUPAC(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene
SMILESCS/C(=C\[N+](=O)[O-])S(C)=O
InChIInChI=1S/C4H7NO3S2/c1-9-4(10(2)8)3-5(6)7/h3H,1-2H3/b4-3+
InChIKeyXTBZYMOXUSCADZ-ONEGZZNKSA-N
MW181.24 g/mol
LogP0.80
Rot. Bonds3

About (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene

(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene (PubChem CID 10130230) has the molecular formula C4H7NO3S2 and a molecular weight of 181.24 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene
PubChem CID10130230
Molecular FormulaC4H7NO3S2
Molecular Weight181.24 g/mol
Exact Mass180.99
IUPAC Name(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene
SMILESCS/C(=C\[N+](=O)[O-])S(C)=O
InChIInChI=1S/C4H7NO3S2/c1-9-4(10(2)8)3-5(6)7/h3H,1-2H3/b4-3+
InChIKeyXTBZYMOXUSCADZ-ONEGZZNKSA-N
XLogP0.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene?
The IUPAC name of (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene (CID 10130230) is (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene.
What is the SMILES notation for (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene?
The canonical SMILES for (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene is CS/C(=C\[N+](=O)[O-])S(C)=O.
What is the InChIKey of (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene?
The InChIKey is XTBZYMOXUSCADZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H7NO3S2/c1-9-4(10(2)8)3-5(6)7/h3H,1-2H3/b4-3+.
What are the key properties of (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene?
(E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene has a molecular weight of 181.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyl-1-methylsulfinyl-2-nitroethene is sourced from PubChem (CID 10130230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).