S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate

C7H12O2S — CID 122218310

IUPACS-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCO[C@@H]1C
InChIInChI=1S/C7H12O2S/c1-5-7(3-4-9-5)10-6(2)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyHZJHVQDTGJRROR-VDTYLAMSSA-N
MW160.24 g/mol
LogP1.44
Rot. Bonds1

About S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate

S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate (PubChem CID 122218310) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate
PubChem CID122218310
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCO[C@@H]1C
InChIInChI=1S/C7H12O2S/c1-5-7(3-4-9-5)10-6(2)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyHZJHVQDTGJRROR-VDTYLAMSSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.44
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-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate?
The IUPAC name of S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate (CID 122218310) is S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate is CC(=O)S[C@H]1CCO[C@@H]1C.
What is the InChIKey of S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate?
The InChIKey is HZJHVQDTGJRROR-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5-7(3-4-9-5)10-6(2)8/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate?
S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S)-2-methyloxolan-3-yl] ethanethioate is sourced from PubChem (CID 122218310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).