S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate

C17H24O3S — CID 155155907

IUPACS-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate
SMILESCCCCCCC1CC(CC(=O)Sc2ccccc2)OO1
InChIInChI=1S/C17H24O3S/c1-2-3-4-6-9-14-12-15(20-19-14)13-17(18)21-16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,2-4,6,9,12-13H2,1H3
InChIKeyLNAXXJGOCOJXFG-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.75
Rot. Bonds8

About S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate

S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate (PubChem CID 155155907) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate
PubChem CID155155907
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC NameS-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate
SMILESCCCCCCC1CC(CC(=O)Sc2ccccc2)OO1
InChIInChI=1S/C17H24O3S/c1-2-3-4-6-9-14-12-15(20-19-14)13-17(18)21-16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,2-4,6,9,12-13H2,1H3
InChIKeyLNAXXJGOCOJXFG-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate?
The IUPAC name of S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate (CID 155155907) is S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate.
What is the SMILES notation for S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate?
The canonical SMILES for S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate is CCCCCCC1CC(CC(=O)Sc2ccccc2)OO1.
What is the InChIKey of S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate?
The InChIKey is LNAXXJGOCOJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-4-6-9-14-12-15(20-19-14)13-17(18)21-16-10-7-5-8-11-16/h5,7-8,10-11,14-15H,2-4,6,9,12-13H2,1H3.
What are the key properties of S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate?
S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate has a molecular weight of 308.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(5-hexyldioxolan-3-yl)ethanethioate is sourced from PubChem (CID 155155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).