lithium 1,2-benzothiazol-3-olate

C7H4LiNOS — CID 170839090

IUPAClithium 1,2-benzothiazol-3-olate
SMILES[Li+].[O-]c1nsc2ccccc12
InChIInChI=1S/C7H5NOS.Li/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyCTUHKWPZGVCJLL-UHFFFAOYSA-M
MW157.12 g/mol
LogP-1.63
Rot. Bonds

About lithium 1,2-benzothiazol-3-olate

lithium 1,2-benzothiazol-3-olate (PubChem CID 170839090) has the molecular formula C7H4LiNOS and a molecular weight of 157.12 g/mol. Its IUPAC name is lithium 1,2-benzothiazol-3-olate.

Molecular Properties

Compound Namelithium 1,2-benzothiazol-3-olate
PubChem CID170839090
Molecular FormulaC7H4LiNOS
Molecular Weight157.12 g/mol
Exact Mass157.02
IUPAC Namelithium 1,2-benzothiazol-3-olate
SMILES[Li+].[O-]c1nsc2ccccc12
InChIInChI=1S/C7H5NOS.Li/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyCTUHKWPZGVCJLL-UHFFFAOYSA-M
XLogP-1.63
TPSA35.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
3-Octoxy-1,2-benzothiazole
CID 57398501
1,2-Benzisothiazole, 3-ethoxy-
CID 592150
3-Allyloxy-1,2-benzisothiazole
CID 56619872
1,2-Benzothiazol-3-yl trifluoromethanesulfonate
CID 18959454
3-(Fluoromethoxy)-1,2-benzothiazole
CID 139613345
3-Butoxy-1,2-benzisothiazole
CID 591887
Benzyldodecyldimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one (1:1)
CID 71300773
Sodium benzo[d]isothiazol-3-olate
CID 102401883
(5-Fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
CID 130153425
2-(1,2-Benzothiazol-3-yloxy)acetonitrile
CID 13571135
1,2-Benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
CID 54014330

Frequently Asked Questions

What is the IUPAC name of lithium 1,2-benzothiazol-3-olate?
The IUPAC name of lithium 1,2-benzothiazol-3-olate (CID 170839090) is lithium 1,2-benzothiazol-3-olate.
What is the SMILES notation for lithium 1,2-benzothiazol-3-olate?
The canonical SMILES for lithium 1,2-benzothiazol-3-olate is [Li+].[O-]c1nsc2ccccc12.
What is the InChIKey of lithium 1,2-benzothiazol-3-olate?
The InChIKey is CTUHKWPZGVCJLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NOS.Li/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of lithium 1,2-benzothiazol-3-olate?
lithium 1,2-benzothiazol-3-olate has a molecular weight of 157.12 g/mol, XLogP of -1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,2-benzothiazol-3-olate is sourced from PubChem (CID 170839090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).