O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate

C22H28O3S — CID 91601241

IUPACO-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate
SMILESC#CCCCC1OC(=O)C1CCCCCCCC(=S)Oc1ccccc1
InChIInChI=1S/C22H28O3S/c1-2-3-8-16-20-19(22(23)25-20)15-11-5-4-6-12-17-21(26)24-18-13-9-7-10-14-18/h1,7,9-10,13-14,19-20H,3-6,8,11-12,15-17H2
InChIKeyXFJHAGBMEICJCF-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.47
Rot. Bonds12

About O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate

O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate (PubChem CID 91601241) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate.

Molecular Properties

Compound NameO-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate
PubChem CID91601241
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC NameO-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate
SMILESC#CCCCC1OC(=O)C1CCCCCCCC(=S)Oc1ccccc1
InChIInChI=1S/C22H28O3S/c1-2-3-8-16-20-19(22(23)25-20)15-11-5-4-6-12-17-21(26)24-18-13-9-7-10-14-18/h1,7,9-10,13-14,19-20H,3-6,8,11-12,15-17H2
InChIKeyXFJHAGBMEICJCF-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate?
The IUPAC name of O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate (CID 91601241) is O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate.
What is the SMILES notation for O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate?
The canonical SMILES for O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate is C#CCCCC1OC(=O)C1CCCCCCCC(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate?
The InChIKey is XFJHAGBMEICJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-2-3-8-16-20-19(22(23)25-20)15-11-5-4-6-12-17-21(26)24-18-13-9-7-10-14-18/h1,7,9-10,13-14,19-20H,3-6,8,11-12,15-17H2.
What are the key properties of O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate?
O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate has a molecular weight of 372.53 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl 8-(2-oxo-4-pent-4-ynyloxetan-3-yl)octanethioate is sourced from PubChem (CID 91601241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).