ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine

C12H29NS — CID 143379641

IUPACethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
SMILESC=C/C(C)=N\SCC.CC.CC.CC
InChIInChI=1S/C6H11NS.3C2H6/c1-4-6(3)7-8-5-2;3*1-2/h4H,1,5H2,2-3H3;3*1-2H3/b7-6-;;;
InChIKeyFTEZDGGKECNXPN-YYFHNNNUSA-N
MW219.44 g/mol
LogP5.38
Rot. Bonds3

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

ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine (PubChem CID 143379641) has the molecular formula C12H29NS and a molecular weight of 219.44 g/mol. Its IUPAC name is ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine.

Molecular Properties

Compound Nameethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
PubChem CID143379641
Molecular FormulaC12H29NS
Molecular Weight219.44 g/mol
Exact Mass219.20
IUPAC Nameethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
SMILESC=C/C(C)=N\SCC.CC.CC.CC
InChIInChI=1S/C6H11NS.3C2H6/c1-4-6(3)7-8-5-2;3*1-2/h4H,1,5H2,2-3H3;3*1-2H3/b7-6-;;;
InChIKeyFTEZDGGKECNXPN-YYFHNNNUSA-N
XLogP5.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.44
LogP ≤ 55.38
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-methylsulfanylbut-3-en-2-imine
CID 123329853
3-Methyl-1-thia-2-azacyclohexa-2,4,5-triene
CID 129288095
(Z)-N-methylsulfanylbut-3-en-2-imine
CID 130370570
(Z)-N-ethenylsulfanylbut-3-en-2-imine
CID 132011702
ethane;(Z)-N-ethenylsulfanylbut-3-en-2-imine
CID 143379690
butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
CID 143379692
ethane;(Z)-N-methylsulfanylbut-3-en-2-imine
CID 143422271
ethane;(Z)-N-ethenylsulfanylbut-3-en-2-imine
CID 144524029
ethane;N-[(Z)-prop-1-enyl]sulfanylpropan-2-imine
CID 144806437
ethane;(Z)-N-methylsulfanylbut-3-en-2-imine
CID 156888281
N-ethenylsulfanylbut-3-en-2-imine
CID 157795702
4-Methyldithiazine
CID 175548604

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The IUPAC name of ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine (CID 143379641) is ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine.
What is the SMILES notation for ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The canonical SMILES for ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine is C=C/C(C)=N\SCC.CC.CC.CC.
What is the InChIKey of ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The InChIKey is FTEZDGGKECNXPN-YYFHNNNUSA-N. The full InChI is InChI=1S/C6H11NS.3C2H6/c1-4-6(3)7-8-5-2;3*1-2/h4H,1,5H2,2-3H3;3*1-2H3/b7-6-;;;.
What are the key properties of ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine has a molecular weight of 219.44 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine is sourced from PubChem (CID 143379641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).