ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine

C8H17NO2S — CID 142051004

IUPACethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine
SMILESC/N=C/C=C(\C)S(C)(=O)=O.CC
InChIInChI=1S/C6H11NO2S.C2H6/c1-6(4-5-7-2)10(3,8)9;1-2/h4-5H,1-3H3;1-2H3/b6-4+,7-5+;
InChIKeyUTSBUFLRUBPNMD-GWDFKRKCSA-N
MW191.30 g/mol
LogP1.66
Rot. Bonds2

About ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine

ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine (PubChem CID 142051004) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine.

Molecular Properties

Compound Nameethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine
PubChem CID142051004
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine
SMILESC/N=C/C=C(\C)S(C)(=O)=O.CC
InChIInChI=1S/C6H11NO2S.C2H6/c1-6(4-5-7-2)10(3,8)9;1-2/h4-5H,1-3H3;1-2H3/b6-4+,7-5+;
InChIKeyUTSBUFLRUBPNMD-GWDFKRKCSA-N
XLogP1.66
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine
CID 117805573
(2E)-2-ethylsulfonyl-N-methylpenta-2,4-dien-1-imine
CID 132198225
(Z)-4-ethylsulfonyl-N-methylbut-2-en-1-imine
CID 134448876
(Z)-N-methyl-4-methylsulfonylbut-2-en-1-imine
CID 134448928
(E)-N-ethenyl-2-methylsulfonylbut-2-en-1-imine
CID 143207855
(E)-2-methylsulfonyl-N-[(E)-prop-1-enyl]but-2-en-1-imine;propane
CID 144086789
4-methylsulfonyl-2H-pyrrole
CID 157605159
3-ethylsulfonyl-2H-pyrrole
CID 175382509
(E)-2-methylsulfonyl-N-[(E)-prop-1-enyl]but-2-en-1-imine
CID 144086790
3-propan-2-ylsulfonyl-2H-pyrrole
CID 158031965

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine?
The IUPAC name of ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine (CID 142051004) is ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine.
What is the SMILES notation for ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine?
The canonical SMILES for ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine is C/N=C/C=C(\C)S(C)(=O)=O.CC.
What is the InChIKey of ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine?
The InChIKey is UTSBUFLRUBPNMD-GWDFKRKCSA-N. The full InChI is InChI=1S/C6H11NO2S.C2H6/c1-6(4-5-7-2)10(3,8)9;1-2/h4-5H,1-3H3;1-2H3/b6-4+,7-5+;.
What are the key properties of ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine?
ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine has a molecular weight of 191.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-3-methylsulfonylbut-2-en-1-imine is sourced from PubChem (CID 142051004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).