S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate

C11H11NO2S — CID 166506534

IUPACS-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1noc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-8(13)15-7-6-10-9-4-2-3-5-11(9)14-12-10/h2-5H,6-7H2,1H3
InChIKeyFPDSNXVDQPRUOV-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.65
Rot. Bonds3

About S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate

S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate (PubChem CID 166506534) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
PubChem CID166506534
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC NameS-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1noc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-8(13)15-7-6-10-9-4-2-3-5-11(9)14-12-10/h2-5H,6-7H2,1H3
InChIKeyFPDSNXVDQPRUOV-UHFFFAOYSA-N
XLogP2.65
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(methoxymethyl)-1,2-benzoxazole
CID 119083448
2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
CID 61127889
3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
CID 162069739
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
2-(1,2-benzoxazol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 9180265
2-(1,2-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)acetamide
CID 46554827
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43082127

Frequently Asked Questions

What is the IUPAC name of S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate (CID 166506534) is S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate is CC(=O)SCCc1noc2ccccc12.
What is the InChIKey of S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate?
The InChIKey is FPDSNXVDQPRUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8(13)15-7-6-10-9-4-2-3-5-11(9)14-12-10/h2-5H,6-7H2,1H3.
What are the key properties of S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate?
S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate has a molecular weight of 221.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate is sourced from PubChem (CID 166506534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).