methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate

C13H26O3S — CID 15680381

IUPACmethyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
SMILESCCCCS[C@H](C)C[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3S/c1-6-7-8-17-10(2)9-11(14)13(3,4)12(15)16-5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyXMCDNXGYEMMYQM-GHMZBOCLSA-N
MW262.41 g/mol
LogP2.86
Rot. Bonds8

About methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate

methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate (PubChem CID 15680381) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
PubChem CID15680381
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Namemethyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
SMILESCCCCS[C@H](C)C[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C13H26O3S/c1-6-7-8-17-10(2)9-11(14)13(3,4)12(15)16-5/h10-11,14H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyXMCDNXGYEMMYQM-GHMZBOCLSA-N
XLogP2.86
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 ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The IUPAC name of methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate (CID 15680381) is methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate.
What is the SMILES notation for methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The canonical SMILES for methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate is CCCCS[C@H](C)C[C@@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The InChIKey is XMCDNXGYEMMYQM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26O3S/c1-6-7-8-17-10(2)9-11(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,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate has a molecular weight of 262.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate is sourced from PubChem (CID 15680381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).