2-[(E)-2-isocyanoethenyl]sulfonylpropane

C6H9NO2S — CID 162494839

IUPAC2-[(E)-2-isocyanoethenyl]sulfonylpropane
SMILES[C-]#[N+]/C=C/S(=O)(=O)C(C)C
InChIInChI=1S/C6H9NO2S/c1-6(2)10(8,9)5-4-7-3/h4-6H,1-2H3/b5-4+
InChIKeySBTFYBUXVCOIQK-SNAWJCMRSA-N
MW159.21 g/mol
LogP1.20
Rot. Bonds2

About 2-[(E)-2-isocyanoethenyl]sulfonylpropane

2-[(E)-2-isocyanoethenyl]sulfonylpropane (PubChem CID 162494839) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-[(E)-2-isocyanoethenyl]sulfonylpropane.

Molecular Properties

Compound Name2-[(E)-2-isocyanoethenyl]sulfonylpropane
PubChem CID162494839
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-[(E)-2-isocyanoethenyl]sulfonylpropane
SMILES[C-]#[N+]/C=C/S(=O)(=O)C(C)C
InChIInChI=1S/C6H9NO2S/c1-6(2)10(8,9)5-4-7-3/h4-6H,1-2H3/b5-4+
InChIKeySBTFYBUXVCOIQK-SNAWJCMRSA-N
XLogP1.20
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2,3-dihydro-1,4-thiazine 1,1-dioxide
CID 20813961
Methane;4-methyl-2,3-dihydro-1,4-thiazine 1,1-dioxide
CID 159364196
N-ethenyl-N-methylbutane-1-sulfonamide
CID 102249028

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-isocyanoethenyl]sulfonylpropane?
The IUPAC name of 2-[(E)-2-isocyanoethenyl]sulfonylpropane (CID 162494839) is 2-[(E)-2-isocyanoethenyl]sulfonylpropane.
What is the SMILES notation for 2-[(E)-2-isocyanoethenyl]sulfonylpropane?
The canonical SMILES for 2-[(E)-2-isocyanoethenyl]sulfonylpropane is [C-]#[N+]/C=C/S(=O)(=O)C(C)C.
What is the InChIKey of 2-[(E)-2-isocyanoethenyl]sulfonylpropane?
The InChIKey is SBTFYBUXVCOIQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-6(2)10(8,9)5-4-7-3/h4-6H,1-2H3/b5-4+.
What are the key properties of 2-[(E)-2-isocyanoethenyl]sulfonylpropane?
2-[(E)-2-isocyanoethenyl]sulfonylpropane has a molecular weight of 159.21 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-isocyanoethenyl]sulfonylpropane is sourced from PubChem (CID 162494839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).