S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate

C13H26O2S — CID 134979144

IUPACS-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate
SMILESCCC[C@H](O)CC(=O)SC(CC)(CC)CC
InChIInChI=1S/C13H26O2S/c1-5-9-11(14)10-12(15)16-13(6-2,7-3)8-4/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJMUUDLLAUNNKKY-NSHDSACASA-N
MW246.42 g/mol
LogP3.77
Rot. Bonds8

About S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate

S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate (PubChem CID 134979144) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate.

Molecular Properties

Compound NameS-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate
PubChem CID134979144
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC NameS-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate
SMILESCCC[C@H](O)CC(=O)SC(CC)(CC)CC
InChIInChI=1S/C13H26O2S/c1-5-9-11(14)10-12(15)16-13(6-2,7-3)8-4/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJMUUDLLAUNNKKY-NSHDSACASA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.77
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

6-Ethylthio-4-hydroxy-2-heptanone
CID 23183284
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-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-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285
S-tert-butyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091696
S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
CID 15091697
S-(3-ethylpentan-3-yl) (3R)-3-hydroxy-4-methylpentanethioate
CID 134904189
S-tert-butyl (3S)-3-hydroxyhexanethioate
CID 134979110

Frequently Asked Questions

What is the IUPAC name of S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate?
The IUPAC name of S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate (CID 134979144) is S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate.
What is the SMILES notation for S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate?
The canonical SMILES for S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate is CCC[C@H](O)CC(=O)SC(CC)(CC)CC.
What is the InChIKey of S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate?
The InChIKey is JMUUDLLAUNNKKY-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-9-11(14)10-12(15)16-13(6-2,7-3)8-4/h11,14H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate?
S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate has a molecular weight of 246.42 g/mol, XLogP of 3.77, 8 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) (3S)-3-hydroxyhexanethioate is sourced from PubChem (CID 134979144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).