methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate

C13H26O3S — CID 15680391

IUPACmethyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
SMILESCCCCSC[C@@H](C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3S/c1-6-7-8-17-9-10(2)11(14)13(3,4)12(15)16-5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyNCFQCBJKWYBLKD-GHMZBOCLSA-N
MW262.41 g/mol
LogP2.72
Rot. Bonds8

About methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate

methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate (PubChem CID 15680391) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
PubChem CID15680391
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Namemethyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
SMILESCCCCSC[C@@H](C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3S/c1-6-7-8-17-9-10(2)11(14)13(3,4)12(15)16-5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyNCFQCBJKWYBLKD-GHMZBOCLSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
S-ethyl (2R,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134931362
S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134992689
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 15680387
methyl (3S,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624920
methyl (3S,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624924
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
5-(5-Hydroxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 9965412
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The IUPAC name of methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate (CID 15680391) is methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The canonical SMILES for methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate is CCCCSC[C@@H](C)[C@@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
The InChIKey is NCFQCBJKWYBLKD-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26O3S/c1-6-7-8-17-9-10(2)11(14)13(3,4)12(15)16-5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate?
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate has a molecular weight of 262.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate is sourced from PubChem (CID 15680391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).