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

C11H11NO2S — CID 58541016

IUPAC3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H11NO2S/c1-6(7(2)13)8-3-4-9-10(5-8)14-11(15)12-9/h3-6H,1-2H3,(H,12,15)
InChIKeyNWBZHRSOLMROMS-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.18
Rot. Bonds2

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

3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one (PubChem CID 58541016) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one.

Molecular Properties

Compound Name3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one
PubChem CID58541016
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H11NO2S/c1-6(7(2)13)8-3-4-9-10(5-8)14-11(15)12-9/h3-6H,1-2H3,(H,12,15)
InChIKeyNWBZHRSOLMROMS-UHFFFAOYSA-N
XLogP3.18
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one
CID 58541015
6-hydroxy-3H-1,3-benzoxazole-2-thione
CID 14749846
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 57122291
6-tert-butyl-3H-1,3-benzoxazole-2-thione
CID 14177714
6-(methylamino)-3H-1,3-benzoxazole-2-thione
CID 59864377
3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
CID 99717112
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99564743
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione
CID 54452727
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one?
The IUPAC name of 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one (CID 58541016) is 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one.
What is the SMILES notation for 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one?
The canonical SMILES for 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one is CC(=O)C(C)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one?
The InChIKey is NWBZHRSOLMROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-6(7(2)13)8-3-4-9-10(5-8)14-11(15)12-9/h3-6H,1-2H3,(H,12,15).
What are the key properties of 3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one?
3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one has a molecular weight of 221.28 g/mol, XLogP of 3.18, 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-benzoxazol-6-yl)butan-2-one is sourced from PubChem (CID 58541016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).