S-prop-2-enyl 2-(N-acetylanilino)propanethioate

C14H17NO2S — CID 88698684

IUPACS-prop-2-enyl 2-(N-acetylanilino)propanethioate
SMILESC=CCSC(=O)C(C)N(C(C)=O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-4-10-18-14(17)11(2)15(12(3)16)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3
InChIKeyPWPCTMLOEBEVOW-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.87
Rot. Bonds5

About S-prop-2-enyl 2-(N-acetylanilino)propanethioate

S-prop-2-enyl 2-(N-acetylanilino)propanethioate (PubChem CID 88698684) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-prop-2-enyl 2-(N-acetylanilino)propanethioate.

Molecular Properties

Compound NameS-prop-2-enyl 2-(N-acetylanilino)propanethioate
PubChem CID88698684
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameS-prop-2-enyl 2-(N-acetylanilino)propanethioate
SMILESC=CCSC(=O)C(C)N(C(C)=O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-4-10-18-14(17)11(2)15(12(3)16)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3
InChIKeyPWPCTMLOEBEVOW-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
N-(3,4-dioxopentan-2-yl)-N-phenylacetamide
CID 15339252
N-(1-oxo-1-phenylpropan-2-yl)-N-prop-2-enylacetamide
CID 84571475
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555
N-[(1S)-1-cyclopropylethyl]-N-phenylacetamide
CID 6950629
(2R)-2-methyl-N,N-diphenylpent-4-enamide
CID 24809395
(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
CID 53471676
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
N-[2-(N-acetylanilino)-2-aminoethyl]acetamide
CID 57313825
2-(N-(2-phenylacetyl)anilino)propanamide
CID 67696116
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
2-chloro-N-phenyl-N-prop-2-enylpropanamide
CID 14417035

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl 2-(N-acetylanilino)propanethioate?
The IUPAC name of S-prop-2-enyl 2-(N-acetylanilino)propanethioate (CID 88698684) is S-prop-2-enyl 2-(N-acetylanilino)propanethioate.
What is the SMILES notation for S-prop-2-enyl 2-(N-acetylanilino)propanethioate?
The canonical SMILES for S-prop-2-enyl 2-(N-acetylanilino)propanethioate is C=CCSC(=O)C(C)N(C(C)=O)c1ccccc1.
What is the InChIKey of S-prop-2-enyl 2-(N-acetylanilino)propanethioate?
The InChIKey is PWPCTMLOEBEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-10-18-14(17)11(2)15(12(3)16)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3.
What are the key properties of S-prop-2-enyl 2-(N-acetylanilino)propanethioate?
S-prop-2-enyl 2-(N-acetylanilino)propanethioate has a molecular weight of 263.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 2-(N-acetylanilino)propanethioate is sourced from PubChem (CID 88698684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).