ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate

C14H20NOS2+ — CID 143781424

IUPACethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
SMILESCC.CC(=O)SCC[n+]1c(C)sc2ccccc21
InChIInChI=1S/C12H14NOS2.C2H6/c1-9-13(7-8-15-10(2)14)11-5-3-4-6-12(11)16-9;1-2/h3-6H,7-8H2,1-2H3;1-2H3/q+1;
InChIKeySQKKGEFXBNSDCM-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.80
Rot. Bonds3

About ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate

ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate (PubChem CID 143781424) has the molecular formula C14H20NOS2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate.

Molecular Properties

Compound Nameethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
PubChem CID143781424
Molecular FormulaC14H20NOS2+
Molecular Weight282.45 g/mol
Exact Mass282.10
IUPAC Nameethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
SMILESCC.CC(=O)SCC[n+]1c(C)sc2ccccc21
InChIInChI=1S/C12H14NOS2.C2H6/c1-9-13(7-8-15-10(2)14)11-5-3-4-6-12(11)16-9;1-2/h3-6H,7-8H2,1-2H3;1-2H3/q+1;
InChIKeySQKKGEFXBNSDCM-UHFFFAOYSA-N
XLogP3.80
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
CID 56999169
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 6519478
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 54146344
4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
CID 23043499
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate
CID 76577055
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
CID 20615902

Frequently Asked Questions

What is the IUPAC name of ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate?
The IUPAC name of ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate (CID 143781424) is ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate.
What is the SMILES notation for ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate?
The canonical SMILES for ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate is CC.CC(=O)SCC[n+]1c(C)sc2ccccc21.
What is the InChIKey of ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate?
The InChIKey is SQKKGEFXBNSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NOS2.C2H6/c1-9-13(7-8-15-10(2)14)11-5-3-4-6-12(11)16-9;1-2/h3-6H,7-8H2,1-2H3;1-2H3/q+1;.
What are the key properties of ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate?
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate has a molecular weight of 282.45 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate is sourced from PubChem (CID 143781424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).