6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one

C13H15NO2S — CID 104623359

IUPAC6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1nc2ccccc2o1
InChIInChI=1S/C13H15NO2S/c1-2-10(15)6-5-9-17-13-14-11-7-3-4-8-12(11)16-13/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyYSXLVBLHLKGDSF-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.68
Rot. Bonds6

About 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one

6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one (PubChem CID 104623359) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
PubChem CID104623359
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1nc2ccccc2o1
InChIInChI=1S/C13H15NO2S/c1-2-10(15)6-5-9-17-13-14-11-7-3-4-8-12(11)16-13/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyYSXLVBLHLKGDSF-UHFFFAOYSA-N
XLogP3.68
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
CID 18584279

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one?
The IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one (CID 104623359) is 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one is CCC(=O)CCCSc1nc2ccccc2o1.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one?
The InChIKey is YSXLVBLHLKGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-10(15)6-5-9-17-13-14-11-7-3-4-8-12(11)16-13/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one?
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one has a molecular weight of 249.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one is sourced from PubChem (CID 104623359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).