1-[(3R,4S)-4-hydroxythian-3-yl]ethanone

C7H12O2S — CID 45086175

IUPAC1-[(3R,4S)-4-hydroxythian-3-yl]ethanone
SMILESCC(=O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C7H12O2S/c1-5(8)6-4-10-3-2-7(6)9/h6-7,9H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyFPQOYCDRMCTOMZ-BQBZGAKWSA-N
MW160.24 g/mol
LogP0.69
Rot. Bonds1

About 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone

1-[(3R,4S)-4-hydroxythian-3-yl]ethanone (PubChem CID 45086175) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxythian-3-yl]ethanone
PubChem CID45086175
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-[(3R,4S)-4-hydroxythian-3-yl]ethanone
SMILESCC(=O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C7H12O2S/c1-5(8)6-4-10-3-2-7(6)9/h6-7,9H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyFPQOYCDRMCTOMZ-BQBZGAKWSA-N
XLogP0.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone (CID 45086175) is 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone is CC(=O)[C@@H]1CSCC[C@@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone?
The InChIKey is FPQOYCDRMCTOMZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(8)6-4-10-3-2-7(6)9/h6-7,9H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone?
1-[(3R,4S)-4-hydroxythian-3-yl]ethanone has a molecular weight of 160.24 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxythian-3-yl]ethanone is sourced from PubChem (CID 45086175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).