ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine

C11H25NS — CID 171660873

IUPACethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine
SMILESC=C(S/N=C\C)C(C)C.CC.CC
InChIInChI=1S/C7H13NS.2C2H6/c1-5-8-9-7(4)6(2)3;2*1-2/h5-6H,4H2,1-3H3;2*1-2H3/b8-5-;;
InChIKeyXUABBWXPSFDXCY-XTKZWJJBSA-N
MW203.39 g/mol
LogP4.95
Rot. Bonds3

About ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine

ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine (PubChem CID 171660873) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine.

Molecular Properties

Compound Nameethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine
PubChem CID171660873
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Nameethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine
SMILESC=C(S/N=C\C)C(C)C.CC.CC
InChIInChI=1S/C7H13NS.2C2H6/c1-5-8-9-7(4)6(2)3;2*1-2/h5-6H,4H2,1-3H3;2*1-2H3/b8-5-;;
InChIKeyXUABBWXPSFDXCY-XTKZWJJBSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine?
The IUPAC name of ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine (CID 171660873) is ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine.
What is the SMILES notation for ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine?
The canonical SMILES for ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine is C=C(S/N=C\C)C(C)C.CC.CC.
What is the InChIKey of ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine?
The InChIKey is XUABBWXPSFDXCY-XTKZWJJBSA-N. The full InChI is InChI=1S/C7H13NS.2C2H6/c1-5-8-9-7(4)6(2)3;2*1-2/h5-6H,4H2,1-3H3;2*1-2H3/b8-5-;;.
What are the key properties of ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine?
ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine has a molecular weight of 203.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine is sourced from PubChem (CID 171660873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).