ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine

C12H25NS — CID 142821592

IUPACethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(C)=C(\N=C/C)SC.CC.CC
InChIInChI=1S/C8H13NS.2C2H6/c1-5-7(3)8(10-4)9-6-2;2*1-2/h5-6H,1H2,2-4H3;2*1-2H3/b8-7+,9-6-;;
InChIKeyVTODJWSNBOACSC-RLALBMHLSA-N
MW215.41 g/mol
LogP4.91
Rot. Bonds3

About ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine

ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine (PubChem CID 142821592) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Nameethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
PubChem CID142821592
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Nameethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(C)=C(\N=C/C)SC.CC.CC
InChIInChI=1S/C8H13NS.2C2H6/c1-5-7(3)8(10-4)9-6-2;2*1-2/h5-6H,1H2,2-4H3;2*1-2H3/b8-7+,9-6-;;
InChIKeyVTODJWSNBOACSC-RLALBMHLSA-N
XLogP4.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-ethylidene-2-methyl-1-methylsulfanyl-1,3-butadien-1-amine
CID 85711847
ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142896328
ethane;N-[(1E)-1-ethylsulfanyl-2-methylbuta-1,3-dienyl]methanimine
CID 143298417
(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142821593
(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142896329

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The IUPAC name of ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine (CID 142821592) is ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine is C=C/C(C)=C(\N=C/C)SC.CC.CC.
What is the InChIKey of ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
The InChIKey is VTODJWSNBOACSC-RLALBMHLSA-N. The full InChI is InChI=1S/C8H13NS.2C2H6/c1-5-7(3)8(10-4)9-6-2;2*1-2/h5-6H,1H2,2-4H3;2*1-2H3/b8-7+,9-6-;;.
What are the key properties of ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine?
ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine has a molecular weight of 215.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-[(1E)-2-methyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 142821592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).