1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium

C14H18NS+ — CID 71396886

IUPAC1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
SMILESCSC=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C14H18NS/c1-14(2)11-7-5-6-8-12(11)15(3)13(14)9-10-16-4/h5-10H,1-4H3/q+1
InChIKeyCWFRZGSOUZTHRW-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.57
Rot. Bonds2

About 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium

1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium (PubChem CID 71396886) has the molecular formula C14H18NS+ and a molecular weight of 232.37 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
PubChem CID71396886
Molecular FormulaC14H18NS+
Molecular Weight232.37 g/mol
Exact Mass232.12
IUPAC Name1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
SMILESCSC=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C14H18NS/c1-14(2)11-7-5-6-8-12(11)15(3)13(14)9-10-16-4/h5-10H,1-4H3/q+1
InChIKeyCWFRZGSOUZTHRW-UHFFFAOYSA-N
XLogP3.57
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972
4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 6438043
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride
CID 6441543
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium (CID 71396886) is 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium is CSC=CC1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium?
The InChIKey is CWFRZGSOUZTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NS/c1-14(2)11-7-5-6-8-12(11)15(3)13(14)9-10-16-4/h5-10H,1-4H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium?
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium has a molecular weight of 232.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium is sourced from PubChem (CID 71396886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).