S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate

C13H26O2S — CID 134904189

IUPACS-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate
SMILESCCC(CC)(CC)SC(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C13H26O2S/c1-6-13(7-2,8-3)16-12(15)9-11(14)10(4)5/h10-11,14H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyGNVLGWTWCRFGBD-LLVKDONJSA-N
MW246.42 g/mol
LogP3.62
Rot. Bonds7

About S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate

S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate (PubChem CID 134904189) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate
PubChem CID134904189
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC NameS-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate
SMILESCCC(CC)(CC)SC(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C13H26O2S/c1-6-13(7-2,8-3)16-12(15)9-11(14)10(4)5/h10-11,14H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyGNVLGWTWCRFGBD-LLVKDONJSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 59125071
4-Methyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 9794763
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
CID 154448258
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125

Frequently Asked Questions

What is the IUPAC name of S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate?
The IUPAC name of S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate (CID 134904189) is S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate.
What is the SMILES notation for S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate?
The canonical SMILES for S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate is CCC(CC)(CC)SC(=O)C[C@@H](O)C(C)C.
What is the InChIKey of S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate?
The InChIKey is GNVLGWTWCRFGBD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26O2S/c1-6-13(7-2,8-3)16-12(15)9-11(14)10(4)5/h10-11,14H,6-9H2,1-5H3/t11-/m1/s1.
What are the key properties of S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate?
S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate has a molecular weight of 246.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate is sourced from PubChem (CID 134904189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).