S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate

C13H10N2O3S — CID 41076181

IUPACS-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C13H10N2O3S/c1-8(16)19-7-11(17)9(6-14)13-15-10-4-2-3-5-12(10)18-13/h2-5,9H,7H2,1H3/t9-/m0/s1
InChIKeyWDYHZUGNZVKLPM-VIFPVBQESA-N
MW274.30 g/mol
LogP2.28
Rot. Bonds4

About S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate

S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate (PubChem CID 41076181) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
PubChem CID41076181
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC NameS-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C13H10N2O3S/c1-8(16)19-7-11(17)9(6-14)13-15-10-4-2-3-5-12(10)18-13/h2-5,9H,7H2,1H3/t9-/m0/s1
InChIKeyWDYHZUGNZVKLPM-VIFPVBQESA-N
XLogP2.28
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
CID 99798816
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
CID 95597559
2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 154860586
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95310419
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
CID 51966317
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
CID 136828893
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908

Frequently Asked Questions

What is the IUPAC name of S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate?
The IUPAC name of S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate (CID 41076181) is S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate?
The canonical SMILES for S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate is CC(=O)SCC(=O)[C@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate?
The InChIKey is WDYHZUGNZVKLPM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-8(16)19-7-11(17)9(6-14)13-15-10-4-2-3-5-12(10)18-13/h2-5,9H,7H2,1H3/t9-/m0/s1.
What are the key properties of S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate?
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate has a molecular weight of 274.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate is sourced from PubChem (CID 41076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).