(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one

C6H12O2S — CID 57099783

IUPAC(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one
SMILESCSC[C@@H](C)C(=O)CO
InChIInChI=1S/C6H12O2S/c1-5(4-9-2)6(8)3-7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyWQXPITUEZWWHIP-RXMQYKEDSA-N
MW148.23 g/mol
LogP0.55
Rot. Bonds4

About (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one

(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one (PubChem CID 57099783) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one
PubChem CID57099783
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one
SMILESCSC[C@@H](C)C(=O)CO
InChIInChI=1S/C6H12O2S/c1-5(4-9-2)6(8)3-7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyWQXPITUEZWWHIP-RXMQYKEDSA-N
XLogP0.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one?
The IUPAC name of (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one (CID 57099783) is (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one.
What is the SMILES notation for (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one?
The canonical SMILES for (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one is CSC[C@@H](C)C(=O)CO.
What is the InChIKey of (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one?
The InChIKey is WQXPITUEZWWHIP-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(4-9-2)6(8)3-7/h5,7H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one?
(3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one has a molecular weight of 148.23 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-methyl-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 57099783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).