S-(oxan-3-ylmethyl) ethanethioate

C8H14O2S — CID 131173361

IUPACS-(oxan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCC1CCCOC1
InChIInChI=1S/C8H14O2S/c1-7(9)11-6-8-3-2-4-10-5-8/h8H,2-6H2,1H3
InChIKeyAEZIXXSDQGUEHC-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds2

About S-(oxan-3-ylmethyl) ethanethioate

S-(oxan-3-ylmethyl) ethanethioate (PubChem CID 131173361) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(oxan-3-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(oxan-3-ylmethyl) ethanethioate
PubChem CID131173361
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(oxan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCC1CCCOC1
InChIInChI=1S/C8H14O2S/c1-7(9)11-6-8-3-2-4-10-5-8/h8H,2-6H2,1H3
InChIKeyAEZIXXSDQGUEHC-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-3-yl)butan-2-one
CID 103847209
4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
CID 107137760
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
N-methyl-N-(oxan-3-ylmethyl)hydroxylamine
CID 82594564
1-methyl-1-(oxan-3-ylmethyl)urea
CID 63712445
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448
1-cyclopentyl-2-(oxan-3-yl)ethanone
CID 107135385
S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate
CID 58602328
2-[methyl(oxan-3-ylmethyl)amino]acetamide
CID 63713511
4-amino-2-chloro-N-(oxan-3-ylmethyl)benzamide
CID 61140038
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
2-[carboxymethyl(oxan-3-ylmethyl)amino]acetic acid
CID 65065307

Frequently Asked Questions

What is the IUPAC name of S-(oxan-3-ylmethyl) ethanethioate?
The IUPAC name of S-(oxan-3-ylmethyl) ethanethioate (CID 131173361) is S-(oxan-3-ylmethyl) ethanethioate.
What is the SMILES notation for S-(oxan-3-ylmethyl) ethanethioate?
The canonical SMILES for S-(oxan-3-ylmethyl) ethanethioate is CC(=O)SCC1CCCOC1.
What is the InChIKey of S-(oxan-3-ylmethyl) ethanethioate?
The InChIKey is AEZIXXSDQGUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(9)11-6-8-3-2-4-10-5-8/h8H,2-6H2,1H3.
What are the key properties of S-(oxan-3-ylmethyl) ethanethioate?
S-(oxan-3-ylmethyl) ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxan-3-ylmethyl) ethanethioate is sourced from PubChem (CID 131173361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).