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

C13H16NO2S2+ — CID 3513840

IUPACpropyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1sc2ccccc2[n+]1C
InChIInChI=1S/C13H16NO2S2/c1-3-8-16-12(15)9-17-13-14(2)10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3/q+1
InChIKeyKKPAVSJQDHWODC-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.77
Rot. Bonds5

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

propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate (PubChem CID 3513840) has the molecular formula C13H16NO2S2+ and a molecular weight of 282.41 g/mol. Its IUPAC name is propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
PubChem CID3513840
Molecular FormulaC13H16NO2S2+
Molecular Weight282.41 g/mol
Exact Mass282.06
IUPAC Namepropyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1sc2ccccc2[n+]1C
InChIInChI=1S/C13H16NO2S2/c1-3-8-16-12(15)9-17-13-14(2)10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3/q+1
InChIKeyKKPAVSJQDHWODC-UHFFFAOYSA-N
XLogP2.77
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.77
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

ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
CID 139649483
2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 6944901
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
CID 139649479
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199933
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
hexadecyl 2-phenylsulfanylacetate
CID 531636
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
CID 3286691
tetradecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 102040868
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139649482

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The IUPAC name of propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate (CID 3513840) is propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate.
What is the SMILES notation for propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The canonical SMILES for propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate is CCCOC(=O)CSc1sc2ccccc2[n+]1C.
What is the InChIKey of propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
The InChIKey is KKPAVSJQDHWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2S2/c1-3-8-16-12(15)9-17-13-14(2)10-6-4-5-7-11(10)18-13/h4-7H,3,8-9H2,1-2H3/q+1.
What are the key properties of propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate?
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate has a molecular weight of 282.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3513840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).