ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide

C8H16N2O2S — CID 142166886

IUPACethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide
SMILESC=N/C=C(\C(=C)C)S(N)(=O)=O.CC
InChIInChI=1S/C6H10N2O2S.C2H6/c1-5(2)6(4-8-3)11(7,9)10;1-2/h4H,1,3H2,2H3,(H2,7,9,10);1-2H3/b6-4+;
InChIKeyWRCIDZFHJBCLNO-CVDVRWGVSA-N
MW204.29 g/mol
LogP1.42
Rot. Bonds3

About ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide

ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide (PubChem CID 142166886) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide.

Molecular Properties

Compound Nameethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide
PubChem CID142166886
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nameethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide
SMILESC=N/C=C(\C(=C)C)S(N)(=O)=O.CC
InChIInChI=1S/C6H10N2O2S.C2H6/c1-5(2)6(4-8-3)11(7,9)10;1-2/h4H,1,3H2,2H3,(H2,7,9,10);1-2H3/b6-4+;
InChIKeyWRCIDZFHJBCLNO-CVDVRWGVSA-N
XLogP1.42
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-2-methylhepta-1,3,5-triene-3-sulfonamide
CID 142175169
3-methyl-4-(methylideneamino)but-3-en-2-one
CID 123257729
2-methylprop-2-enoic acid;sulfamoyl fluoride
CID 175567061
S-[(Z)-1-(methylideneamino)prop-1-en-2-yl]thiohydroxylamine
CID 89298015
ethane;sulfamic acid
CID 172846940
ethane;N-[(1E,3Z)-2-methylpenta-1,3-dienyl]methanimine
CID 143747590
2,3-dimethylbuta-1,3-diene;ethane
CID 156868132
ethane;sulfamide
CID 161040536
(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 118428989
N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide
CID 167221961
(Z)-N-methyl-1-(methylideneamino)prop-1-en-2-amine
CID 142103381
ethane;(Z)-2-methyl-N'-methylideneprop-2-ene-1,3-diimine
CID 144508821

Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide?
The IUPAC name of ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide (CID 142166886) is ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide.
What is the SMILES notation for ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide?
The canonical SMILES for ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide is C=N/C=C(\C(=C)C)S(N)(=O)=O.CC.
What is the InChIKey of ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide?
The InChIKey is WRCIDZFHJBCLNO-CVDVRWGVSA-N. The full InChI is InChI=1S/C6H10N2O2S.C2H6/c1-5(2)6(4-8-3)11(7,9)10;1-2/h4H,1,3H2,2H3,(H2,7,9,10);1-2H3/b6-4+;.
What are the key properties of ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide?
ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide has a molecular weight of 204.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide is sourced from PubChem (CID 142166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).