S-(5-phenylpent-1-en-3-yl) ethanethioate

C13H16OS — CID 15536305

IUPACS-(5-phenylpent-1-en-3-yl) ethanethioate
SMILESC=CC(CCc1ccccc1)SC(C)=O
InChIInChI=1S/C13H16OS/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3
InChIKeyXISIJXOQJYRYPE-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.45
Rot. Bonds5

About S-(5-phenylpent-1-en-3-yl) ethanethioate

S-(5-phenylpent-1-en-3-yl) ethanethioate (PubChem CID 15536305) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-(5-phenylpent-1-en-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-phenylpent-1-en-3-yl) ethanethioate
PubChem CID15536305
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-(5-phenylpent-1-en-3-yl) ethanethioate
SMILESC=CC(CCc1ccccc1)SC(C)=O
InChIInChI=1S/C13H16OS/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3
InChIKeyXISIJXOQJYRYPE-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
CID 101491815
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
2-ethenyl-3-methyl-5-phenylpentan-1-ol
CID 129208620
5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
4-phenylbutan-2-one;prop-1-ene
CID 166128425
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate
CID 46854146
5-phenylpent-1-en-3-yl 2-bromopropanoate
CID 139257461
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of S-(5-phenylpent-1-en-3-yl) ethanethioate?
The IUPAC name of S-(5-phenylpent-1-en-3-yl) ethanethioate (CID 15536305) is S-(5-phenylpent-1-en-3-yl) ethanethioate.
What is the SMILES notation for S-(5-phenylpent-1-en-3-yl) ethanethioate?
The canonical SMILES for S-(5-phenylpent-1-en-3-yl) ethanethioate is C=CC(CCc1ccccc1)SC(C)=O.
What is the InChIKey of S-(5-phenylpent-1-en-3-yl) ethanethioate?
The InChIKey is XISIJXOQJYRYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3.
What are the key properties of S-(5-phenylpent-1-en-3-yl) ethanethioate?
S-(5-phenylpent-1-en-3-yl) ethanethioate has a molecular weight of 220.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-phenylpent-1-en-3-yl) ethanethioate is sourced from PubChem (CID 15536305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).