(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one

C13H26O3S — CID 11550689

IUPAC(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one
SMILESCC(C)C[C@H](O)[C@@H](C)C(=O)C[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H26O3S/c1-9(2)7-11(14)10(3)12(15)8-17(16)13(4,5)6/h9-11,14H,7-8H2,1-6H3/t10-,11+,17-/m1/s1
InChIKeyYFSLSHMCYXZIMB-VGTOOOLASA-N
MW262.41 g/mol
LogP2.15
Rot. Bonds6

About (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one

(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one (PubChem CID 11550689) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one
PubChem CID11550689
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one
SMILESCC(C)C[C@H](O)[C@@H](C)C(=O)C[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H26O3S/c1-9(2)7-11(14)10(3)12(15)8-17(16)13(4,5)6/h9-11,14H,7-8H2,1-6H3/t10-,11+,17-/m1/s1
InChIKeyYFSLSHMCYXZIMB-VGTOOOLASA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one with MolForge

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Related Compounds

(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
CID 101237271
(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 59923978
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3-methylhexan-2-one
CID 11368321
(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
S-tert-butyl (2R,3S,4R)-3-hydroxy-2-methyl-4-methylsulfanylhexanethioate
CID 15680370
S-tert-butyl (2R,3S,4R)-3-hydroxy-2,5-dimethyl-4-methylsulfanylhexanethioate
CID 15680373
4-Hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 18338972
3-(1-Hydroxy-2-methylpropyl)thian-4-one
CID 73102249
(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one
CID 101351769

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one?
The IUPAC name of (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one (CID 11550689) is (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one.
What is the SMILES notation for (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one?
The canonical SMILES for (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one is CC(C)C[C@H](O)[C@@H](C)C(=O)C[S@@](=O)C(C)(C)C.
What is the InChIKey of (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one?
The InChIKey is YFSLSHMCYXZIMB-VGTOOOLASA-N. The full InChI is InChI=1S/C13H26O3S/c1-9(2)7-11(14)10(3)12(15)8-17(16)13(4,5)6/h9-11,14H,7-8H2,1-6H3/t10-,11+,17-/m1/s1.
What are the key properties of (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one?
(3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one has a molecular weight of 262.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(R)-tert-butylsulfinyl]-4-hydroxy-3,6-dimethylheptan-2-one is sourced from PubChem (CID 11550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).