S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate

C8H14O2S — CID 88948344

IUPACS-[(3S,4S)-3-methyloxan-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCOC[C@@H]1C
InChIInChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyGAQXNSSQMBZZRE-XPUUQOCRSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds1

About S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate

S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate (PubChem CID 88948344) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,4S)-3-methyloxan-4-yl] ethanethioate
PubChem CID88948344
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-[(3S,4S)-3-methyloxan-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCOC[C@@H]1C
InChIInChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyGAQXNSSQMBZZRE-XPUUQOCRSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate?
The IUPAC name of S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate (CID 88948344) is S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate.
What is the SMILES notation for S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate?
The canonical SMILES for S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate is CC(=O)S[C@H]1CCOC[C@@H]1C.
What is the InChIKey of S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate?
The InChIKey is GAQXNSSQMBZZRE-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate?
S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,4S)-3-methyloxan-4-yl] ethanethioate is sourced from PubChem (CID 88948344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).