[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium

C8H14NS+ — CID 143546861

IUPAC[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
SMILESC=C/C(C)=C\C=[NH+]\CCS
InChIInChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/p+1/b8-4-,9-5+
InChIKeyGRSNLAGEHXKWSU-MVTUOISNSA-O
MW156.27 g/mol
LogP0.20
Rot. Bonds4

About [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium

[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium (PubChem CID 143546861) has the molecular formula C8H14NS+ and a molecular weight of 156.27 g/mol. Its IUPAC name is [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium.

Molecular Properties

Compound Name[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
PubChem CID143546861
Molecular FormulaC8H14NS+
Molecular Weight156.27 g/mol
Exact Mass156.08
IUPAC Name[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
SMILESC=C/C(C)=C\C=[NH+]\CCS
InChIInChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/p+1/b8-4-,9-5+
InChIKeyGRSNLAGEHXKWSU-MVTUOISNSA-O
XLogP0.20
TPSA13.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;[(2Z)-3-methylpenta-2,4-dienylidene]-propylazanium
CID 153615849
N-[(E)-2-ethenyl-4-methyliminobut-2-enyl]sulfanylmethanamine
CID 169202992
[(2Z)-3-methylpenta-2,4-dienylidene]-propylazanium
CID 21719085
2-[[(2Z)-3-methylpenta-2,4-dienylidene]amino]ethanethiol
CID 143546862

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?
The IUPAC name of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium (CID 143546861) is [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium.
What is the SMILES notation for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?
The canonical SMILES for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium is C=C/C(C)=C\C=[NH+]\CCS.
What is the InChIKey of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?
The InChIKey is GRSNLAGEHXKWSU-MVTUOISNSA-O. The full InChI is InChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/p+1/b8-4-,9-5+.
What are the key properties of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?
[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium has a molecular weight of 156.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium is sourced from PubChem (CID 143546861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).