1,2-benzothiazonine

C11H9NS — CID 20541342

IUPAC1,2-benzothiazonine
SMILESc1ccnsc2ccccc2cc1
InChIInChI=1S/C11H9NS/c1-2-6-10-7-3-4-8-11(10)13-12-9-5-1/h1-9H/b5-1-,6-2-,12-9-
InChIKeyRLGZEQUGQKBBLO-SCBVRIFCSA-N
MW187.27 g/mol
LogP3.42
Rot. Bonds

About 1,2-benzothiazonine

1,2-benzothiazonine (PubChem CID 20541342) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 1,2-benzothiazonine.

Molecular Properties

Compound Name1,2-benzothiazonine
PubChem CID20541342
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name1,2-benzothiazonine
SMILESc1ccnsc2ccccc2cc1
InChIInChI=1S/C11H9NS/c1-2-6-10-7-3-4-8-11(10)13-12-9-5-1/h1-9H/b5-1-,6-2-,12-9-
InChIKeyRLGZEQUGQKBBLO-SCBVRIFCSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazonine?
The IUPAC name of 1,2-benzothiazonine (CID 20541342) is 1,2-benzothiazonine.
What is the SMILES notation for 1,2-benzothiazonine?
The canonical SMILES for 1,2-benzothiazonine is c1ccnsc2ccccc2cc1.
What is the InChIKey of 1,2-benzothiazonine?
The InChIKey is RLGZEQUGQKBBLO-SCBVRIFCSA-N. The full InChI is InChI=1S/C11H9NS/c1-2-6-10-7-3-4-8-11(10)13-12-9-5-1/h1-9H/b5-1-,6-2-,12-9-.
What are the key properties of 1,2-benzothiazonine?
1,2-benzothiazonine has a molecular weight of 187.27 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazonine is sourced from PubChem (CID 20541342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).