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

C8H14O2S — CID 10910075

IUPAC1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C8H14O2S/c1-2-7(9)6-5-11-4-3-8(6)10/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyMXJVTQHHRVTTRA-XPUUQOCRSA-N
MW174.26 g/mol
LogP1.08
Rot. Bonds2

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

1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one (PubChem CID 10910075) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one
PubChem CID10910075
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C8H14O2S/c1-2-7(9)6-5-11-4-3-8(6)10/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyMXJVTQHHRVTTRA-XPUUQOCRSA-N
XLogP1.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 85865220
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CID 132558128
O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate
CID 134890943
(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
CID 101237271
3-(1-Hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thiolan-2-one
CID 15636335
(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one
CID 15636336
3-(1-Hydroxypropyl)thian-4-one
CID 17818616
4-Hydroxy-4-(thian-3-yl)butan-2-one
CID 19930558
(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 59923978
(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one
CID 135173818
1-[(3S)-2-methoxythian-3-yl]ethanone
CID 135178923

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one (CID 10910075) is 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one is CCC(=O)[C@@H]1CSCC[C@@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one?
The InChIKey is MXJVTQHHRVTTRA-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-7(9)6-5-11-4-3-8(6)10/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one?
1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one has a molecular weight of 174.26 g/mol, XLogP of 1.08, 2 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]propan-1-one is sourced from PubChem (CID 10910075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).