3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one

C11H11NOS2 — CID 58541015

IUPAC3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C11H11NOS2/c1-6(7(2)13)8-3-4-9-10(5-8)15-11(14)12-9/h3-6H,1-2H3,(H,12,14)
InChIKeyQXYWUUWLSPFWPL-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.65
Rot. Bonds2

About 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one

3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one (PubChem CID 58541015) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one.

Molecular Properties

Compound Name3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one
PubChem CID58541015
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C11H11NOS2/c1-6(7(2)13)8-3-4-9-10(5-8)15-11(14)12-9/h3-6H,1-2H3,(H,12,14)
InChIKeyQXYWUUWLSPFWPL-UHFFFAOYSA-N
XLogP3.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one?
The IUPAC name of 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one (CID 58541015) is 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one.
What is the SMILES notation for 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one?
The canonical SMILES for 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one is CC(=O)C(C)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one?
The InChIKey is QXYWUUWLSPFWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-6(7(2)13)8-3-4-9-10(5-8)15-11(14)12-9/h3-6H,1-2H3,(H,12,14).
What are the key properties of 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one?
3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one has a molecular weight of 237.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one is sourced from PubChem (CID 58541015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).