(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one

C8H12O3S — CID 132558128

IUPAC(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
SMILESCC(=O)[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C8H12O3S/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyLJLRCWNMXDVNDP-SVRRBLITSA-N
MW188.25 g/mol
LogP0.26
Rot. Bonds2

About (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one

(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one (PubChem CID 132558128) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
PubChem CID132558128
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
SMILESCC(=O)[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C8H12O3S/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyLJLRCWNMXDVNDP-SVRRBLITSA-N
XLogP0.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-2,6-dimethyl-tetrahydro-thiopyran-3-carbaldehyde
CID 85865220
3-(1-Hydroxypropyl)thian-4-one
CID 17818616
4-Hydroxy-4-(thian-3-yl)butan-2-one
CID 19930558
3-Acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
3-Acetyl-4-hydroxy-6,6-dimethylthian-2-one
CID 146322679
1-[(3R,4S)-4-hydroxythian-3-yl]propan-1-one
CID 10910075
(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
CID 11788731
(3R)-3-[(1R)-1-hydroxy-2-methylpropyl]thian-4-one
CID 14992795
(3R)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
CID 14992796
1-[(3R,4S)-4-hydroxythian-3-yl]ethanone
CID 45086175
3-(1-Hydroxy-2-methylpropyl)thian-4-one
CID 73102249
1-(4-Hydroxythian-3-yl)propan-1-one
CID 85312179

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one (CID 132558128) is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one is CC(=O)[C@H](O)[C@@H]1CSCCC1=O.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one?
The InChIKey is LJLRCWNMXDVNDP-SVRRBLITSA-N. The full InChI is InChI=1S/C8H12O3S/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one?
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one has a molecular weight of 188.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one is sourced from PubChem (CID 132558128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).