S-ethyl 3-hydroxydodecanethioate

C14H28O2S — CID 19922592

IUPACS-ethyl 3-hydroxydodecanethioate
SMILESCCCCCCCCCC(O)CC(=O)SCC
InChIInChI=1S/C14H28O2S/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3
InChIKeyYBBQLKSHPHFMKN-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.16
Rot. Bonds11

About S-ethyl 3-hydroxydodecanethioate

S-ethyl 3-hydroxydodecanethioate (PubChem CID 19922592) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is S-ethyl 3-hydroxydodecanethioate.

Molecular Properties

Compound NameS-ethyl 3-hydroxydodecanethioate
PubChem CID19922592
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC NameS-ethyl 3-hydroxydodecanethioate
SMILESCCCCCCCCCC(O)CC(=O)SCC
InChIInChI=1S/C14H28O2S/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3
InChIKeyYBBQLKSHPHFMKN-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.16
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 3-hydroxydodecanethioate?
The IUPAC name of S-ethyl 3-hydroxydodecanethioate (CID 19922592) is S-ethyl 3-hydroxydodecanethioate.
What is the SMILES notation for S-ethyl 3-hydroxydodecanethioate?
The canonical SMILES for S-ethyl 3-hydroxydodecanethioate is CCCCCCCCCC(O)CC(=O)SCC.
What is the InChIKey of S-ethyl 3-hydroxydodecanethioate?
The InChIKey is YBBQLKSHPHFMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3.
What are the key properties of S-ethyl 3-hydroxydodecanethioate?
S-ethyl 3-hydroxydodecanethioate has a molecular weight of 260.44 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-hydroxydodecanethioate is sourced from PubChem (CID 19922592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).