(3R)-3-hydroxydodecanethioic S-acid

C12H24O2S — CID 171904439

IUPAC(3R)-3-hydroxydodecanethioic S-acid
SMILESCCCCCCCCC[C@@H](O)CC(=O)S
InChIInChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyQQRNVRGOJRHYNH-LLVKDONJSA-N
MW232.39 g/mol
LogP3.33
Rot. Bonds10

About (3R)-3-hydroxydodecanethioic S-acid

(3R)-3-hydroxydodecanethioic S-acid (PubChem CID 171904439) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is (3R)-3-hydroxydodecanethioic S-acid.

Molecular Properties

Compound Name(3R)-3-hydroxydodecanethioic S-acid
PubChem CID171904439
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name(3R)-3-hydroxydodecanethioic S-acid
SMILESCCCCCCCCC[C@@H](O)CC(=O)S
InChIInChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyQQRNVRGOJRHYNH-LLVKDONJSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxydodecanethioic S-acid?
The IUPAC name of (3R)-3-hydroxydodecanethioic S-acid (CID 171904439) is (3R)-3-hydroxydodecanethioic S-acid.
What is the SMILES notation for (3R)-3-hydroxydodecanethioic S-acid?
The canonical SMILES for (3R)-3-hydroxydodecanethioic S-acid is CCCCCCCCC[C@@H](O)CC(=O)S.
What is the InChIKey of (3R)-3-hydroxydodecanethioic S-acid?
The InChIKey is QQRNVRGOJRHYNH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-3-hydroxydodecanethioic S-acid?
(3R)-3-hydroxydodecanethioic S-acid has a molecular weight of 232.39 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxydodecanethioic S-acid is sourced from PubChem (CID 171904439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).