buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium

C12H24NS+ — CID 123292539

IUPACbuta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium
SMILESC=CC(=C)[N+](C)(CCC)CCSCC
InChIInChI=1S/C12H24NS/c1-6-9-13(5,12(4)7-2)10-11-14-8-3/h7H,2,4,6,8-11H2,1,3,5H3/q+1
InChIKeyWBIVZXWAFKOREI-UHFFFAOYSA-N
MW214.40 g/mol
LogP3.30
Rot. Bonds8

About buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium

buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium (PubChem CID 123292539) has the molecular formula C12H24NS+ and a molecular weight of 214.40 g/mol. Its IUPAC name is buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium.

Molecular Properties

Compound Namebuta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium
PubChem CID123292539
Molecular FormulaC12H24NS+
Molecular Weight214.40 g/mol
Exact Mass214.16
IUPAC Namebuta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium
SMILESC=CC(=C)[N+](C)(CCC)CCSCC
InChIInChI=1S/C12H24NS/c1-6-9-13(5,12(4)7-2)10-11-14-8-3/h7H,2,4,6,8-11H2,1,3,5H3/q+1
InChIKeyWBIVZXWAFKOREI-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Diethylaminothiopyran
CID 129646622
2-ethenyl-3-ethyl-4-methyl-2H-1,3-thiazole
CID 57163057
6-methyl-1-(2-methylsulfanylethyl)-2H-pyridine
CID 59893091
3-[(Z)-prop-1-enyl]sulfanyl-N,N-dipropylbuta-1,3-dien-2-amine
CID 118198827
3-ethylsulfanyl-N-methyl-N-propylprop-1-en-2-amine
CID 123421700
3-ethylsulfanyl-N-methyl-N-propan-2-ylprop-1-en-2-amine
CID 126549556
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane
CID 142198473
ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine
CID 142198480
5,6-Bis(ethenyl)-4-methyl-2,3-dihydro-1,4-thiazine;ethane
CID 142222939
3-ethylsulfanyl-1,6-dimethyl-2H-pyridine
CID 143707852
(4E,5E)-4-[(Z)-but-2-enylidene]-3-ethyl-5-ethylidene-2-methyl-1,3-thiazolidine;ethane
CID 145538945
(2E,4E)-N-ethyl-N-prop-2-enyl-4-prop-2-enylsulfanylhexa-2,4-dien-3-amine
CID 153369934

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium?
The IUPAC name of buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium (CID 123292539) is buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium.
What is the SMILES notation for buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium?
The canonical SMILES for buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium is C=CC(=C)[N+](C)(CCC)CCSCC.
What is the InChIKey of buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium?
The InChIKey is WBIVZXWAFKOREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NS/c1-6-9-13(5,12(4)7-2)10-11-14-8-3/h7H,2,4,6,8-11H2,1,3,5H3/q+1.
What are the key properties of buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium?
buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium has a molecular weight of 214.40 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-yl-(2-ethylsulfanylethyl)-methyl-propylazanium is sourced from PubChem (CID 123292539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).