S-benzamido 2-phenylpropanethioate

C16H15NO2S — CID 57378555

IUPACS-benzamido 2-phenylpropanethioate
SMILESCC(C(=O)SNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12(13-8-4-2-5-9-13)16(19)20-17-15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)
InChIKeyRAVZIIJXAUKDPU-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.39
Rot. Bonds3

About S-benzamido 2-phenylpropanethioate

S-benzamido 2-phenylpropanethioate (PubChem CID 57378555) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is S-benzamido 2-phenylpropanethioate.

Molecular Properties

Compound NameS-benzamido 2-phenylpropanethioate
PubChem CID57378555
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameS-benzamido 2-phenylpropanethioate
SMILESCC(C(=O)SNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12(13-8-4-2-5-9-13)16(19)20-17-15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)
InChIKeyRAVZIIJXAUKDPU-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methylbenzamide;2-methylpropane
CID 161462553
N-methylbenzamide
CID 11954
N-acetyl-2-phenylpropanamide
CID 134890422
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
S-benzamido 4-(methylamino)benzenecarbothioate
CID 144902853
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
1-phenyl-2-(1-phenylethylamino)propan-1-one;hydrochloride
CID 155432915
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345

Frequently Asked Questions

What is the IUPAC name of S-benzamido 2-phenylpropanethioate?
The IUPAC name of S-benzamido 2-phenylpropanethioate (CID 57378555) is S-benzamido 2-phenylpropanethioate.
What is the SMILES notation for S-benzamido 2-phenylpropanethioate?
The canonical SMILES for S-benzamido 2-phenylpropanethioate is CC(C(=O)SNC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-benzamido 2-phenylpropanethioate?
The InChIKey is RAVZIIJXAUKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12(13-8-4-2-5-9-13)16(19)20-17-15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18).
What are the key properties of S-benzamido 2-phenylpropanethioate?
S-benzamido 2-phenylpropanethioate has a molecular weight of 285.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzamido 2-phenylpropanethioate is sourced from PubChem (CID 57378555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).