ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine

C8H17NS — CID 178007053

IUPACethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine
SMILESC=NSC(C)=C(C)C.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(3)8-7-4;1-2/h4H2,1-3H3;1-2H3
InChIKeyQRKBZFSYFBIYIS-UHFFFAOYSA-N
MW159.30 g/mol
LogP3.68
Rot. Bonds2

About ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine

ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine (PubChem CID 178007053) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine.

Molecular Properties

Compound Nameethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine
PubChem CID178007053
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Nameethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine
SMILESC=NSC(C)=C(C)C.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(3)8-7-4;1-2/h4H2,1-3H3;1-2H3
InChIKeyQRKBZFSYFBIYIS-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine?
The IUPAC name of ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine (CID 178007053) is ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine.
What is the SMILES notation for ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine?
The canonical SMILES for ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine is C=NSC(C)=C(C)C.CC.
What is the InChIKey of ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine?
The InChIKey is QRKBZFSYFBIYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS.C2H6/c1-5(2)6(3)8-7-4;1-2/h4H2,1-3H3;1-2H3.
What are the key properties of ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine?
ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine has a molecular weight of 159.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylbut-2-en-2-ylsulfanyl)methanimine is sourced from PubChem (CID 178007053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).