1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane

C13H9NO2S3 — CID 54014330

IUPAC1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane
SMILESO=S(=S)(Oc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C13H9NO2S3/c15-19(17,10-6-2-1-3-7-10)16-13-11-8-4-5-9-12(11)18-14-13/h1-9H
InChIKeyKUNZFTFWMDFUSL-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.40
Rot. Bonds3

About 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane

1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane (PubChem CID 54014330) has the molecular formula C13H9NO2S3 and a molecular weight of 307.42 g/mol. Its IUPAC name is 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane
PubChem CID54014330
Molecular FormulaC13H9NO2S3
Molecular Weight307.42 g/mol
Exact Mass306.98
IUPAC Name1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane
SMILESO=S(=S)(Oc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C13H9NO2S3/c15-19(17,10-6-2-1-3-7-10)16-13-11-8-4-5-9-12(11)18-14-13/h1-9H
InChIKeyKUNZFTFWMDFUSL-UHFFFAOYSA-N
XLogP3.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane?
The IUPAC name of 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane (CID 54014330) is 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane.
What is the SMILES notation for 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane?
The canonical SMILES for 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane is O=S(=S)(Oc1nsc2ccccc12)c1ccccc1.
What is the InChIKey of 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane?
The InChIKey is KUNZFTFWMDFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S3/c15-19(17,10-6-2-1-3-7-10)16-13-11-8-4-5-9-12(11)18-14-13/h1-9H.
What are the key properties of 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane?
1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane has a molecular weight of 307.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 54014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).