2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate

C11H11NO2S2 — CID 6944901

IUPAC2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
SMILESCC[n+]1c(SCC(=O)[O-])sc2ccccc21
InChIInChI=1S/C11H11NO2S2/c1-2-12-8-5-3-4-6-9(8)16-11(12)15-7-10(13)14/h3-6H,2,7H2,1H3
InChIKeyLODPNIOQDOAZJE-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.05
Rot. Bonds4

About 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate

2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate (PubChem CID 6944901) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
PubChem CID6944901
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
SMILESCC[n+]1c(SCC(=O)[O-])sc2ccccc21
InChIInChI=1S/C11H11NO2S2/c1-2-12-8-5-3-4-6-9(8)16-11(12)15-7-10(13)14/h3-6H,2,7H2,1H3
InChIKeyLODPNIOQDOAZJE-UHFFFAOYSA-N
XLogP1.05
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
CID 3286691
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
CID 139649483
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
potassium 2-phenylsulfanylacetate
CID 23690750
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
CID 139649479
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate (CID 6944901) is 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate is CC[n+]1c(SCC(=O)[O-])sc2ccccc21.
What is the InChIKey of 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The InChIKey is LODPNIOQDOAZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-2-12-8-5-3-4-6-9(8)16-11(12)15-7-10(13)14/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate has a molecular weight of 253.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate is sourced from PubChem (CID 6944901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).