S-tert-butyl (3S)-3-hydroxyhexanethioate

C10H20O2S — CID 134979110

IUPACS-tert-butyl (3S)-3-hydroxyhexanethioate
SMILESCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C10H20O2S/c1-5-6-8(11)7-9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyRDHPOZXJCCZALL-QMMMGPOBSA-N
MW204.33 g/mol
LogP2.60
Rot. Bonds4

About S-tert-butyl (3S)-3-hydroxyhexanethioate

S-tert-butyl (3S)-3-hydroxyhexanethioate (PubChem CID 134979110) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxyhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxyhexanethioate
PubChem CID134979110
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC NameS-tert-butyl (3S)-3-hydroxyhexanethioate
SMILESCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C10H20O2S/c1-5-6-8(11)7-9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyRDHPOZXJCCZALL-QMMMGPOBSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.60
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 (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate
CID 10913015
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
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-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) (3S)-3-hydroxyhexanethioate
CID 134979144
S-ethyl (3R)-3-hydroxyheptanethioate
CID 134992690

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxyhexanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxyhexanethioate (CID 134979110) is S-tert-butyl (3S)-3-hydroxyhexanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxyhexanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxyhexanethioate is CCC[C@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxyhexanethioate?
The InChIKey is RDHPOZXJCCZALL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20O2S/c1-5-6-8(11)7-9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxyhexanethioate?
S-tert-butyl (3S)-3-hydroxyhexanethioate has a molecular weight of 204.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxyhexanethioate is sourced from PubChem (CID 134979110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).