S-(3-phenylpropyl) ethanethioate

C11H14OS — CID 11008825

IUPACS-(3-phenylpropyl) ethanethioate
SMILESCC(=O)SCCCc1ccccc1
InChIInChI=1S/C11H14OS/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyXZVDJNOEWVWQTL-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.90
Rot. Bonds4

About S-(3-phenylpropyl) ethanethioate

S-(3-phenylpropyl) ethanethioate (PubChem CID 11008825) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is S-(3-phenylpropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-phenylpropyl) ethanethioate
PubChem CID11008825
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameS-(3-phenylpropyl) ethanethioate
SMILESCC(=O)SCCCc1ccccc1
InChIInChI=1S/C11H14OS/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyXZVDJNOEWVWQTL-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-hydroxyphenyl)ethyl] ethanethioate
CID 167527713
5-phenylpentan-2-one
CID 16701
3-phenylpropylsulfanylmethanedithioic acid
CID 88779930
S-dodecyl 4-phenylbutanethioate
CID 135007295
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
butylbenzene;carbonic acid
CID 158278492
S-dodecyl 3-phenylpropanethioate
CID 11493723
S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate
CID 170421207
carbonic acid;pentylbenzene
CID 157127683
1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
CID 87718174
N-(2-phenylethylsulfanyl)acetamide
CID 141058780
S-benzyl ethanethioate;propanoic acid
CID 157378732

Frequently Asked Questions

What is the IUPAC name of S-(3-phenylpropyl) ethanethioate?
The IUPAC name of S-(3-phenylpropyl) ethanethioate (CID 11008825) is S-(3-phenylpropyl) ethanethioate.
What is the SMILES notation for S-(3-phenylpropyl) ethanethioate?
The canonical SMILES for S-(3-phenylpropyl) ethanethioate is CC(=O)SCCCc1ccccc1.
What is the InChIKey of S-(3-phenylpropyl) ethanethioate?
The InChIKey is XZVDJNOEWVWQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of S-(3-phenylpropyl) ethanethioate?
S-(3-phenylpropyl) ethanethioate has a molecular weight of 194.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-phenylpropyl) ethanethioate is sourced from PubChem (CID 11008825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).