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

C8H7NOS2 — CID 11401345

IUPAC6-methoxy-3H-1,3-benzothiazole-2-thione
SMILESCOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKeyWBKYNVBTKLKJBG-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.97
Rot. Bonds1

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

6-methoxy-3H-1,3-benzothiazole-2-thione (PubChem CID 11401345) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 6-methoxy-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3H-1,3-benzothiazole-2-thione
PubChem CID11401345
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name6-methoxy-3H-1,3-benzothiazole-2-thione
SMILESCOc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKeyWBKYNVBTKLKJBG-UHFFFAOYSA-N
XLogP2.97
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.97
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-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione
CID 25068807
6-methoxy-4-methyl-1H-quinoline-2-thione
CID 935963
3H-1,3-benzothiazole-2-thione;triphenyl phosphite
CID 174978649
2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione
CID 15476449
3H-1,3-benzothiazole-2-thione;hexan-1-amine
CID 160864917
4-(2,4-dimethoxyphenyl)-5-ethyl-3H-1,3-thiazole-2-thione
CID 82362824
5-amino-4-(4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 28805707
6-methoxy-9H-carbazol-3-ol
CID 142959347
3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
CID 88673041
ethane;5-methoxy-1,3-dihydrobenzimidazol-2-one
CID 143892741
6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one
CID 19811964
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-methoxy-3H-1,3-benzothiazole-2-thione (CID 11401345) is 6-methoxy-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-methoxy-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-methoxy-3H-1,3-benzothiazole-2-thione is COc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-methoxy-3H-1,3-benzothiazole-2-thione?
The InChIKey is WBKYNVBTKLKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11).
What are the key properties of 6-methoxy-3H-1,3-benzothiazole-2-thione?
6-methoxy-3H-1,3-benzothiazole-2-thione has a molecular weight of 197.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 11401345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).