ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine

C8H17NS — CID 144564368

IUPACethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
SMILESC=C(C)/C(C)=N\SC.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(3)7-8-4;1-2/h1H2,2-4H3;1-2H3/b7-6-;
InChIKeyFWPGWPPXKWSFPJ-NAFXZHHSSA-N
MW159.30 g/mol
LogP3.33
Rot. Bonds2

About ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine

ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine (PubChem CID 144564368) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine.

Molecular Properties

Compound Nameethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
PubChem CID144564368
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Nameethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
SMILESC=C(C)/C(C)=N\SC.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(3)7-8-4;1-2/h1H2,2-4H3;1-2H3/b7-6-;
InChIKeyFWPGWPPXKWSFPJ-NAFXZHHSSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbut-1-enylsulfanyl)propan-2-imine
CID 123466977
(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
CID 141867220
ethane;(NZ)-N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
CID 144657524
(Z)-4-methyl-3-methylidene-N-methylsulfanylpentan-2-imine
CID 144671896
N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
CID 152891830
(NZ)-N-(3-methylbut-3-en-2-ylidene)thiohydroxylamine
CID 89383561

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine?
The IUPAC name of ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine (CID 144564368) is ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine.
What is the SMILES notation for ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine?
The canonical SMILES for ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine is C=C(C)/C(C)=N\SC.CC.
What is the InChIKey of ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine?
The InChIKey is FWPGWPPXKWSFPJ-NAFXZHHSSA-N. The full InChI is InChI=1S/C6H11NS.C2H6/c1-5(2)6(3)7-8-4;1-2/h1H2,2-4H3;1-2H3/b7-6-;.
What are the key properties of ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine?
ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine has a molecular weight of 159.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine is sourced from PubChem (CID 144564368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).