bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole

C12H17NO2S3 — CID 88660587

IUPACbis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
SMILESCC(=O)S.CC(=O)S.CN1CSc2ccccc21
InChIInChI=1S/C8H9NS.2C2H4OS/c1-9-6-10-8-5-3-2-4-7(8)9;2*1-2(3)4/h2-5H,6H2,1H3;2*1H3,(H,3,4)
InChIKeyXLZRXHYGYAZTED-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.11
Rot. Bonds

About bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole

bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole (PubChem CID 88660587) has the molecular formula C12H17NO2S3 and a molecular weight of 303.47 g/mol. Its IUPAC name is bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Namebis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
PubChem CID88660587
Molecular FormulaC12H17NO2S3
Molecular Weight303.47 g/mol
Exact Mass303.04
IUPAC Namebis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
SMILESCC(=O)S.CC(=O)S.CN1CSc2ccccc21
InChIInChI=1S/C8H9NS.2C2H4OS/c1-9-6-10-8-5-3-2-4-7(8)9;2*1-2(3)4/h2-5H,6H2,1H3;2*1H3,(H,3,4)
InChIKeyXLZRXHYGYAZTED-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methyl-2,3-dihydro-1,4-benzothiazine
CID 142222955
azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
CID 173262176
2H-1,3-benzothiazole-3-sulfonic acid
CID 174279104
2-(2H-1,3-benzothiazol-3-yl)ethyl carbamate
CID 90141343
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
1-[(2E)-2-(1-sulfanylethylidene)-1,3-benzothiazol-3-yl]ethanone
CID 163654376
N-[2-(2H-1,3-benzothiazol-3-yloxy)phenyl]-N-methylacetamide
CID 23158785
propyl 2-(2H-1,3-benzothiazol-3-yl)acetate
CID 57355084
3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
CID 175451502
4-methyl-1,4-benzothiazin-3-imine;hydrochloride
CID 131857879
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 110713052
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
CID 150420321

Frequently Asked Questions

What is the IUPAC name of bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole?
The IUPAC name of bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole (CID 88660587) is bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole.
What is the SMILES notation for bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole?
The canonical SMILES for bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole is CC(=O)S.CC(=O)S.CN1CSc2ccccc21.
What is the InChIKey of bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole?
The InChIKey is XLZRXHYGYAZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS.2C2H4OS/c1-9-6-10-8-5-3-2-4-7(8)9;2*1-2(3)4/h2-5H,6H2,1H3;2*1H3,(H,3,4).
What are the key properties of bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole?
bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole has a molecular weight of 303.47 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole is sourced from PubChem (CID 88660587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).