S-phenyl pent-4-enethioate

C11H12OS — CID 132539116

IUPACS-phenyl pent-4-enethioate
SMILESC=CCCC(=O)Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyNUYGYBZXRFUOBS-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.27
Rot. Bonds4

About S-phenyl pent-4-enethioate

S-phenyl pent-4-enethioate (PubChem CID 132539116) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is S-phenyl pent-4-enethioate.

Molecular Properties

Compound NameS-phenyl pent-4-enethioate
PubChem CID132539116
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC NameS-phenyl pent-4-enethioate
SMILESC=CCCC(=O)Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyNUYGYBZXRFUOBS-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.27
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

1-S,8-S-diphenyl octanebis(thioate)
CID 587568
S-phenyl 2-iodoethanethioate
CID 71368123
S-phenyl prop-2-enethioate
CID 10940854
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
benzylbenzene;hex-5-enoic acid
CID 70412455
1-(2-hydroxyphenyl)pent-4-en-1-one
CID 15394978
N-phenylsulfanylpent-4-en-1-amine
CID 24752671
S-phenyl 2-(2-chlorophenyl)ethanethioate
CID 135084649
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
2-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 62679681

Frequently Asked Questions

What is the IUPAC name of S-phenyl pent-4-enethioate?
The IUPAC name of S-phenyl pent-4-enethioate (CID 132539116) is S-phenyl pent-4-enethioate.
What is the SMILES notation for S-phenyl pent-4-enethioate?
The canonical SMILES for S-phenyl pent-4-enethioate is C=CCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl pent-4-enethioate?
The InChIKey is NUYGYBZXRFUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2,4-8H,1,3,9H2.
What are the key properties of S-phenyl pent-4-enethioate?
S-phenyl pent-4-enethioate has a molecular weight of 192.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl pent-4-enethioate is sourced from PubChem (CID 132539116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).