4-hydroxy-4-(thian-3-yl)butan-2-one

C9H16O2S — CID 19930558

IUPAC4-hydroxy-4-(thian-3-yl)butan-2-one
SMILESCC(=O)CC(O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-7(10)5-9(11)8-3-2-4-12-6-8/h8-9,11H,2-6H2,1H3
InChIKeyVNFTVNPXJAPHCE-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.47
Rot. Bonds3

About 4-hydroxy-4-(thian-3-yl)butan-2-one

4-hydroxy-4-(thian-3-yl)butan-2-one (PubChem CID 19930558) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-hydroxy-4-(thian-3-yl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(thian-3-yl)butan-2-one
PubChem CID19930558
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-hydroxy-4-(thian-3-yl)butan-2-one
SMILESCC(=O)CC(O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-7(10)5-9(11)8-3-2-4-12-6-8/h8-9,11H,2-6H2,1H3
InChIKeyVNFTVNPXJAPHCE-UHFFFAOYSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(thian-3-yl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(thian-3-yl)butan-2-one (CID 19930558) is 4-hydroxy-4-(thian-3-yl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(thian-3-yl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(thian-3-yl)butan-2-one is CC(=O)CC(O)C1CCCSC1.
What is the InChIKey of 4-hydroxy-4-(thian-3-yl)butan-2-one?
The InChIKey is VNFTVNPXJAPHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(10)5-9(11)8-3-2-4-12-6-8/h8-9,11H,2-6H2,1H3.
What are the key properties of 4-hydroxy-4-(thian-3-yl)butan-2-one?
4-hydroxy-4-(thian-3-yl)butan-2-one has a molecular weight of 188.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(thian-3-yl)butan-2-one is sourced from PubChem (CID 19930558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).