5,6-dimethoxy-3H-1,3-benzothiazole-2-thione

C9H9NO2S2 — CID 7059203

IUPAC5,6-dimethoxy-3H-1,3-benzothiazole-2-thione
SMILESCOc1cc2[nH]c(=S)sc2cc1OC
InChIInChI=1S/C9H9NO2S2/c1-11-6-3-5-8(4-7(6)12-2)14-9(13)10-5/h3-4H,1-2H3,(H,10,13)
InChIKeyYANSPMBIFXPLFE-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.98
Rot. Bonds2

About 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione

5,6-dimethoxy-3H-1,3-benzothiazole-2-thione (PubChem CID 7059203) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3H-1,3-benzothiazole-2-thione
PubChem CID7059203
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name5,6-dimethoxy-3H-1,3-benzothiazole-2-thione
SMILESCOc1cc2[nH]c(=S)sc2cc1OC
InChIInChI=1S/C9H9NO2S2/c1-11-6-3-5-8(4-7(6)12-2)14-9(13)10-5/h3-4H,1-2H3,(H,10,13)
InChIKeyYANSPMBIFXPLFE-UHFFFAOYSA-N
XLogP2.98
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1,3-Dioxolo(4,5-f)benzothiazol-6(7H)-one
CID 3066916
2(3H)-Benzothiazolethione,6-propoxy-(9CI)
CID 10727908
5-Ethoxy-2-mercaptobenzothiazole
CID 18327033
5,6-dimethoxybenzo[d]thiazol-2(3H)-one
CID 20522285
2-Mercapto-5-trifluoromethoxybenzothiazole
CID 19384269
2-fluoro-3,4-dimethoxy-N-methyl-6-methylsulfanylaniline
CID 139575699
5-(difluoromethoxy)-3H-1,3-benzothiazole-2-thione
CID 140131772
5-(2-Fluoroethoxy)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-amine
CID 145181360

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione (CID 7059203) is 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione is COc1cc2[nH]c(=S)sc2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione?
The InChIKey is YANSPMBIFXPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-11-6-3-5-8(4-7(6)12-2)14-9(13)10-5/h3-4H,1-2H3,(H,10,13).
What are the key properties of 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione?
5,6-dimethoxy-3H-1,3-benzothiazole-2-thione has a molecular weight of 227.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 7059203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).