ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium

C9H18NS+ — CID 144617883

IUPACethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium
SMILESC=C/C(=C\C=[NH+]\C)SC.CC
InChIInChI=1S/C7H11NS.C2H6/c1-4-7(9-3)5-6-8-2;1-2/h4-6H,1H2,2-3H3;1-2H3/p+1/b7-5+,8-6+;
InChIKeyWVFNKRBIIHRDBO-PUFOULASSA-O
MW172.32 g/mol
LogP1.23
Rot. Bonds3

About ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium

ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium (PubChem CID 144617883) has the molecular formula C9H18NS+ and a molecular weight of 172.32 g/mol. Its IUPAC name is ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium.

Molecular Properties

Compound Nameethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium
PubChem CID144617883
Molecular FormulaC9H18NS+
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Nameethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium
SMILESC=C/C(=C\C=[NH+]\C)SC.CC
InChIInChI=1S/C7H11NS.C2H6/c1-4-7(9-3)5-6-8-2;1-2/h4-6H,1H2,2-3H3;1-2H3/p+1/b7-5+,8-6+;
InChIKeyWVFNKRBIIHRDBO-PUFOULASSA-O
XLogP1.23
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium?
The IUPAC name of ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium (CID 144617883) is ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium.
What is the SMILES notation for ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium?
The canonical SMILES for ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium is C=C/C(=C\C=[NH+]\C)SC.CC.
What is the InChIKey of ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium?
The InChIKey is WVFNKRBIIHRDBO-PUFOULASSA-O. The full InChI is InChI=1S/C7H11NS.C2H6/c1-4-7(9-3)5-6-8-2;1-2/h4-6H,1H2,2-3H3;1-2H3/p+1/b7-5+,8-6+;.
What are the key properties of ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium?
ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium has a molecular weight of 172.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl-[(2E)-3-methylsulfanylpenta-2,4-dienylidene]azanium is sourced from PubChem (CID 144617883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).