6-ethoxy-3H-1,3-benzothiazole-2-thione

C9H9NOS2 — CID 719344

IUPAC6-ethoxy-3H-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKeyHOASVNMVYBSLSU-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.36
Rot. Bonds2

About 6-ethoxy-3H-1,3-benzothiazole-2-thione

6-ethoxy-3H-1,3-benzothiazole-2-thione (PubChem CID 719344) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 6-ethoxy-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-ethoxy-3H-1,3-benzothiazole-2-thione
PubChem CID719344
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name6-ethoxy-3H-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKeyHOASVNMVYBSLSU-UHFFFAOYSA-N
XLogP3.36
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxybenzothiazole-2(3H)-thione
CID 2830679
6-Methoxybenzo[d]thiazole-2(3H)-thione
CID 11401345
6-Methoxy-3-methyl-1,3-benzothiazol-2-imine
CID 314212
2-Mercaptobenzo[d]thiazol-6-ol
CID 10197960
Carbanilic acid, dithio-p-ethoxy-, methyl ester
CID 3032585
6-Methoxy-2(3H)-benzothiazolone
CID 13745706
6-(Trifluoromethoxy)benzo[d]thiazole-2(3H)-thione
CID 10562689
2(3H)-Benzothiazolethione,6-propoxy-(9CI)
CID 10727908
7-ethoxy-4H-1,4-benzothiazine-3-thione
CID 2983749
5,6-Dimethoxybenzo [d]thiazole-2(3h)-thione
CID 7059203
5-Ethoxy-2-mercaptobenzothiazole
CID 18327033
6-Phenoxybenzo[d]thiazole-2(3H)-thione
CID 20471286

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-ethoxy-3H-1,3-benzothiazole-2-thione (CID 719344) is 6-ethoxy-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-ethoxy-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-ethoxy-3H-1,3-benzothiazole-2-thione is CCOc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-ethoxy-3H-1,3-benzothiazole-2-thione?
The InChIKey is HOASVNMVYBSLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12).
What are the key properties of 6-ethoxy-3H-1,3-benzothiazole-2-thione?
6-ethoxy-3H-1,3-benzothiazole-2-thione has a molecular weight of 211.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 719344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).