S-ethyl 5-phenylhexa-3,4-dienethioate

C14H16OS — CID 14691764

IUPACS-ethyl 5-phenylhexa-3,4-dienethioate
SMILESCCSC(=O)CC=C=C(C)c1ccccc1
InChIInChI=1S/C14H16OS/c1-3-16-14(15)11-7-8-12(2)13-9-5-4-6-10-13/h4-7,9-10H,3,11H2,1-2H3
InChIKeyZIOYWTFORZSIFC-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.91
Rot. Bonds4

About S-ethyl 5-phenylhexa-3,4-dienethioate

S-ethyl 5-phenylhexa-3,4-dienethioate (PubChem CID 14691764) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is S-ethyl 5-phenylhexa-3,4-dienethioate.

Molecular Properties

Compound NameS-ethyl 5-phenylhexa-3,4-dienethioate
PubChem CID14691764
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC NameS-ethyl 5-phenylhexa-3,4-dienethioate
SMILESCCSC(=O)CC=C=C(C)c1ccccc1
InChIInChI=1S/C14H16OS/c1-3-16-14(15)11-7-8-12(2)13-9-5-4-6-10-13/h4-7,9-10H,3,11H2,1-2H3
InChIKeyZIOYWTFORZSIFC-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl methyl sulfide
CID 13016
2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Methylthiomethyl)-3-phenyl-2-propenal
CID 20381858
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
3-(Benzylthio)-propionic acid
CID 221428
[(4-Methylbenzyl)thio]acetic acid
CID 776738
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
S-(4-Methylphenyl) ethanethioate
CID 82629

Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-phenylhexa-3,4-dienethioate?
The IUPAC name of S-ethyl 5-phenylhexa-3,4-dienethioate (CID 14691764) is S-ethyl 5-phenylhexa-3,4-dienethioate.
What is the SMILES notation for S-ethyl 5-phenylhexa-3,4-dienethioate?
The canonical SMILES for S-ethyl 5-phenylhexa-3,4-dienethioate is CCSC(=O)CC=C=C(C)c1ccccc1.
What is the InChIKey of S-ethyl 5-phenylhexa-3,4-dienethioate?
The InChIKey is ZIOYWTFORZSIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16OS/c1-3-16-14(15)11-7-8-12(2)13-9-5-4-6-10-13/h4-7,9-10H,3,11H2,1-2H3.
What are the key properties of S-ethyl 5-phenylhexa-3,4-dienethioate?
S-ethyl 5-phenylhexa-3,4-dienethioate has a molecular weight of 232.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-phenylhexa-3,4-dienethioate is sourced from PubChem (CID 14691764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).