S-phenyl 1,4-dioxane-2-carbothioate

C11H12O3S — CID 162408871

IUPACS-phenyl 1,4-dioxane-2-carbothioate
SMILESO=C(Sc1ccccc1)C1COCCO1
InChIInChI=1S/C11H12O3S/c12-11(10-8-13-6-7-14-10)15-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYOEJXDDRKRNKMD-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.72
Rot. Bonds2

About S-phenyl 1,4-dioxane-2-carbothioate

S-phenyl 1,4-dioxane-2-carbothioate (PubChem CID 162408871) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is S-phenyl 1,4-dioxane-2-carbothioate.

Molecular Properties

Compound NameS-phenyl 1,4-dioxane-2-carbothioate
PubChem CID162408871
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC NameS-phenyl 1,4-dioxane-2-carbothioate
SMILESO=C(Sc1ccccc1)C1COCCO1
InChIInChI=1S/C11H12O3S/c12-11(10-8-13-6-7-14-10)15-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYOEJXDDRKRNKMD-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
2-Ethoxy-2-(phenylthio)propanal
CID 13552702
2-Phenylsulfanyl-1,4-dioxane
CID 67387380
2-Methoxy-2-(phenylthio)propanal
CID 12935816
[(2S)-1-oxo-1-phenylsulfanylpropan-2-yl] acetate
CID 176425811
S-phenyl 3-methyloxirane-2-carbothioate
CID 314614
S-Phenyl 2-acetoxypropanethioate
CID 539107
(1-Oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
2-(Phenylsulfanylmethyl)oxan-3-one
CID 14321862
2-Methoxy-3-phenylsulfanylpropanal
CID 85825805
S-phenyl 2-methoxyethanethioate
CID 11788655
3-Phenylsulfanyloxan-4-one
CID 58991545

Frequently Asked Questions

What is the IUPAC name of S-phenyl 1,4-dioxane-2-carbothioate?
The IUPAC name of S-phenyl 1,4-dioxane-2-carbothioate (CID 162408871) is S-phenyl 1,4-dioxane-2-carbothioate.
What is the SMILES notation for S-phenyl 1,4-dioxane-2-carbothioate?
The canonical SMILES for S-phenyl 1,4-dioxane-2-carbothioate is O=C(Sc1ccccc1)C1COCCO1.
What is the InChIKey of S-phenyl 1,4-dioxane-2-carbothioate?
The InChIKey is YOEJXDDRKRNKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-11(10-8-13-6-7-14-10)15-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of S-phenyl 1,4-dioxane-2-carbothioate?
S-phenyl 1,4-dioxane-2-carbothioate has a molecular weight of 224.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 1,4-dioxane-2-carbothioate is sourced from PubChem (CID 162408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).