S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate

C15H16N2O2S — CID 100949116

IUPACS-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
SMILESCCCSC(=O)C[C@H]1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C15H16N2O2S/c1-2-7-20-15(18)9-13-8-14(17-19-13)12-5-3-11(10-16)4-6-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyQNMWATYRPLRXKV-CYBMUJFWSA-N
MW288.37 g/mol
LogP3.11
Rot. Bonds5

About S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate

S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate (PubChem CID 100949116) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate.

Molecular Properties

Compound NameS-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
PubChem CID100949116
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameS-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
SMILESCCCSC(=O)C[C@H]1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C15H16N2O2S/c1-2-7-20-15(18)9-13-8-14(17-19-13)12-5-3-11(10-16)4-6-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyQNMWATYRPLRXKV-CYBMUJFWSA-N
XLogP3.11
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086474
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
4-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71466786
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 25136573
3-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 138691686
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
CID 25231962
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
N-(4-cyanophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619745

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate?
The IUPAC name of S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate (CID 100949116) is S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate.
What is the SMILES notation for S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate?
The canonical SMILES for S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate is CCCSC(=O)C[C@H]1CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate?
The InChIKey is QNMWATYRPLRXKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-7-20-15(18)9-13-8-14(17-19-13)12-5-3-11(10-16)4-6-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1.
What are the key properties of S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate?
S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate has a molecular weight of 288.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate is sourced from PubChem (CID 100949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).