3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one

C11H9NO2S2 — CID 2947593

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S2/c13-10-9(5-6-14-10)16-11-12-7-3-1-2-4-8(7)15-11/h1-4,9H,5-6H2
InChIKeySNXKWVIPUGCIJU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.70
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one

3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one (PubChem CID 2947593) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one
PubChem CID2947593
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S2/c13-10-9(5-6-14-10)16-11-12-7-3-1-2-4-8(7)15-11/h1-4,9H,5-6H2
InChIKeySNXKWVIPUGCIJU-UHFFFAOYSA-N
XLogP2.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
1,3-Bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
CID 1240423
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
2-(Ethyldisulfanyl)-1,3-benzothiazole
CID 21292518
2-(2-Benzothiazolylthio)ethanol
CID 20790
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one (CID 2947593) is 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one is O=C1OCCC1Sc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one?
The InChIKey is SNXKWVIPUGCIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-10-9(5-6-14-10)16-11-12-7-3-1-2-4-8(7)15-11/h1-4,9H,5-6H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one?
3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)oxolan-2-one is sourced from PubChem (CID 2947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).