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

C9H9NOS2 — CID 18327033

IUPAC5-ethoxy-3H-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C9H9NOS2/c1-2-11-6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,2H2,1H3,(H,10,12)
InChIKeyBOMGEAFCXXOLPG-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.36
Rot. Bonds2

About 5-ethoxy-3H-1,3-benzothiazole-2-thione

5-ethoxy-3H-1,3-benzothiazole-2-thione (PubChem CID 18327033) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 5-ethoxy-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-ethoxy-3H-1,3-benzothiazole-2-thione
PubChem CID18327033
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name5-ethoxy-3H-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C9H9NOS2/c1-2-11-6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,2H2,1H3,(H,10,12)
InChIKeyBOMGEAFCXXOLPG-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

6-Ethoxy-2-mercaptobenzothiazole
CID 719344
5-methoxybenzothiazole-2(3H)-thione
CID 2830679
6-Methoxybenzo[d]thiazole-2(3H)-thione
CID 11401345
2-Benzothiazolinone, 5-methoxy-
CID 27132
2(3H)-Benzothiazolethione,6-propoxy-(9CI)
CID 10727908
(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanethione
CID 741402
5,6-Dimethoxybenzo [d]thiazole-2(3h)-thione
CID 7059203
6-Phenoxybenzo[d]thiazole-2(3H)-thione
CID 20471286
2-Mercapto-5-trifluoromethoxybenzothiazole
CID 19384269
3-(2-fluoroethyl)-5-methoxy-2-methyl-2H-1,3-benzothiazole
CID 87944875
7-(Trifluoromethoxy)benzo[d]thiazole-2(3H)-thione
CID 133063747
5-(difluoromethoxy)-3H-1,3-benzothiazole-2-thione
CID 140131772

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-ethoxy-3H-1,3-benzothiazole-2-thione (CID 18327033) is 5-ethoxy-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-ethoxy-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-ethoxy-3H-1,3-benzothiazole-2-thione is CCOc1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-ethoxy-3H-1,3-benzothiazole-2-thione?
The InChIKey is BOMGEAFCXXOLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-2-11-6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,2H2,1H3,(H,10,12).
What are the key properties of 5-ethoxy-3H-1,3-benzothiazole-2-thione?
5-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 5-ethoxy-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 18327033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).