3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one

C9H9NO2S — CID 62299879

IUPAC3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S)ccc21
InChIInChI=1S/C9H9NO2S/c1-2-10-7-4-3-6(13)5-8(7)12-9(10)11/h3-5,13H,2H2,1H3
InChIKeyFZMKHMYJPAOVTA-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.90
Rot. Bonds1

About 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one

3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one (PubChem CID 62299879) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
PubChem CID62299879
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S)ccc21
InChIInChI=1S/C9H9NO2S/c1-2-10-7-4-3-6(13)5-8(7)12-9(10)11/h3-5,13H,2H2,1H3
InChIKeyFZMKHMYJPAOVTA-UHFFFAOYSA-N
XLogP1.90
TPSA35.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63839677
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
3-ethyl-5-propyl-1,3-benzoxazol-2-one
CID 70297213
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one (CID 62299879) is 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S)ccc21.
What is the InChIKey of 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one?
The InChIKey is FZMKHMYJPAOVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-10-7-4-3-6(13)5-8(7)12-9(10)11/h3-5,13H,2H2,1H3.
What are the key properties of 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one?
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one has a molecular weight of 195.24 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).