(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one

C11H22O3S — CID 101237271

IUPAC(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
SMILESCC[C@H](O)[C@@H](C)C(=O)CS(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+,15?/m1/s1
InChIKeyMBIUZYDPTBHZJL-QTOXJJMPSA-N
MW234.36 g/mol
LogP1.51
Rot. Bonds5

About (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one

(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one (PubChem CID 101237271) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
PubChem CID101237271
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
SMILESCC[C@H](O)[C@@H](C)C(=O)CS(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+,15?/m1/s1
InChIKeyMBIUZYDPTBHZJL-QTOXJJMPSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one?
The IUPAC name of (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one (CID 101237271) is (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one.
What is the SMILES notation for (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one?
The canonical SMILES for (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one is CC[C@H](O)[C@@H](C)C(=O)CS(=O)C(C)(C)C.
What is the InChIKey of (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one?
The InChIKey is MBIUZYDPTBHZJL-QTOXJJMPSA-N. The full InChI is InChI=1S/C11H22O3S/c1-6-9(12)8(2)10(13)7-15(14)11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+,15?/m1/s1.
What are the key properties of (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one?
(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one has a molecular weight of 234.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one is sourced from PubChem (CID 101237271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).