S-phenyl undec-10-enethioate

C17H24OS — CID 12617276

IUPACS-phenyl undec-10-enethioate
SMILESC=CCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C17H24OS/c1-2-3-4-5-6-7-8-12-15-17(18)19-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2
InChIKeyJMUCTEHHCBWELY-UHFFFAOYSA-N
MW276.44 g/mol
LogP5.61
Rot. Bonds10

About S-phenyl undec-10-enethioate

S-phenyl undec-10-enethioate (PubChem CID 12617276) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is S-phenyl undec-10-enethioate.

Molecular Properties

Compound NameS-phenyl undec-10-enethioate
PubChem CID12617276
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC NameS-phenyl undec-10-enethioate
SMILESC=CCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C17H24OS/c1-2-3-4-5-6-7-8-12-15-17(18)19-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2
InChIKeyJMUCTEHHCBWELY-UHFFFAOYSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl undec-10-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl undec-10-enethioate?
The IUPAC name of S-phenyl undec-10-enethioate (CID 12617276) is S-phenyl undec-10-enethioate.
What is the SMILES notation for S-phenyl undec-10-enethioate?
The canonical SMILES for S-phenyl undec-10-enethioate is C=CCCCCCCCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl undec-10-enethioate?
The InChIKey is JMUCTEHHCBWELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-2-3-4-5-6-7-8-12-15-17(18)19-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2.
What are the key properties of S-phenyl undec-10-enethioate?
S-phenyl undec-10-enethioate has a molecular weight of 276.44 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl undec-10-enethioate is sourced from PubChem (CID 12617276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).