S-ethyl 6-hydroxyhexanethioate

C8H16O2S — CID 12717368

IUPACS-ethyl 6-hydroxyhexanethioate
SMILESCCSC(=O)CCCCCO
InChIInChI=1S/C8H16O2S/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3
InChIKeyOMOHAGVADVJUBE-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.82
Rot. Bonds6

About S-ethyl 6-hydroxyhexanethioate

S-ethyl 6-hydroxyhexanethioate (PubChem CID 12717368) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-ethyl 6-hydroxyhexanethioate.

Molecular Properties

Compound NameS-ethyl 6-hydroxyhexanethioate
PubChem CID12717368
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-ethyl 6-hydroxyhexanethioate
SMILESCCSC(=O)CCCCCO
InChIInChI=1S/C8H16O2S/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3
InChIKeyOMOHAGVADVJUBE-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 6-hydroxyhexanethioate?
The IUPAC name of S-ethyl 6-hydroxyhexanethioate (CID 12717368) is S-ethyl 6-hydroxyhexanethioate.
What is the SMILES notation for S-ethyl 6-hydroxyhexanethioate?
The canonical SMILES for S-ethyl 6-hydroxyhexanethioate is CCSC(=O)CCCCCO.
What is the InChIKey of S-ethyl 6-hydroxyhexanethioate?
The InChIKey is OMOHAGVADVJUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3.
What are the key properties of S-ethyl 6-hydroxyhexanethioate?
S-ethyl 6-hydroxyhexanethioate has a molecular weight of 176.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 6-hydroxyhexanethioate is sourced from PubChem (CID 12717368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).