S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate

C16H19NO2S — CID 123315524

IUPACS-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate
SMILESCC(=O)NCCSC(=O)C(C)=CC=Cc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13(16(19)20-12-11-17-14(2)18)7-6-10-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,17,18)
InChIKeyMQPPKDSQXFXBOA-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.04
Rot. Bonds6

About S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate

S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate (PubChem CID 123315524) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate
PubChem CID123315524
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameS-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate
SMILESCC(=O)NCCSC(=O)C(C)=CC=Cc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13(16(19)20-12-11-17-14(2)18)7-6-10-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,17,18)
InChIKeyMQPPKDSQXFXBOA-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate
CID 123176976
S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate
CID 123188494
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
N-[3-(dimethylamino)propyl]-2-methyl-5-phenylpenta-2,4-dienamide
CID 88603250
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
CID 87897084
methyl 6-[[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienoyl]amino]hexanoate
CID 57495388
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
4-methylpenta-1,3-dienylbenzene
CID 3614395
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
CID 10967487

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate (CID 123315524) is S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate is CC(=O)NCCSC(=O)C(C)=CC=Cc1ccccc1.
What is the InChIKey of S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate?
The InChIKey is MQPPKDSQXFXBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13(16(19)20-12-11-17-14(2)18)7-6-10-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,17,18).
What are the key properties of S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate?
S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate has a molecular weight of 289.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate is sourced from PubChem (CID 123315524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).