S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate

C12H14O3S — CID 10752419

IUPACS-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
SMILESCC(=O)SC1COC(c2ccccc2)OC1
InChIInChI=1S/C12H14O3S/c1-9(13)16-11-7-14-12(15-8-11)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyZBXVFAIERREZMA-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.38
Rot. Bonds2

About S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate

S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate (PubChem CID 10752419) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate.

Molecular Properties

Compound NameS-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
PubChem CID10752419
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC NameS-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
SMILESCC(=O)SC1COC(c2ccccc2)OC1
InChIInChI=1S/C12H14O3S/c1-9(13)16-11-7-14-12(15-8-11)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyZBXVFAIERREZMA-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.38
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

2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
CID 2765352
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one
CID 86168080
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51055972
S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate
CID 59283304
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51063376
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277

Frequently Asked Questions

What is the IUPAC name of S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate?
The IUPAC name of S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate (CID 10752419) is S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate.
What is the SMILES notation for S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate?
The canonical SMILES for S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate is CC(=O)SC1COC(c2ccccc2)OC1.
What is the InChIKey of S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate?
The InChIKey is ZBXVFAIERREZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(13)16-11-7-14-12(15-8-11)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3.
What are the key properties of S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate?
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate has a molecular weight of 238.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate is sourced from PubChem (CID 10752419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).