2-hydroxydecanethioic S-acid

C10H20O2S — CID 87651352

IUPAC2-hydroxydecanethioic S-acid
SMILESCCCCCCCCC(O)C(=O)S
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChIKeyQZTCSXJSKJBKLD-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.55
Rot. Bonds8

About 2-hydroxydecanethioic S-acid

2-hydroxydecanethioic S-acid (PubChem CID 87651352) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-hydroxydecanethioic S-acid.

Molecular Properties

Compound Name2-hydroxydecanethioic S-acid
PubChem CID87651352
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-hydroxydecanethioic S-acid
SMILESCCCCCCCCC(O)C(=O)S
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChIKeyQZTCSXJSKJBKLD-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.55
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 2-hydroxydecanethioic S-acid?
The IUPAC name of 2-hydroxydecanethioic S-acid (CID 87651352) is 2-hydroxydecanethioic S-acid.
What is the SMILES notation for 2-hydroxydecanethioic S-acid?
The canonical SMILES for 2-hydroxydecanethioic S-acid is CCCCCCCCC(O)C(=O)S.
What is the InChIKey of 2-hydroxydecanethioic S-acid?
The InChIKey is QZTCSXJSKJBKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-hydroxydecanethioic S-acid?
2-hydroxydecanethioic S-acid has a molecular weight of 204.33 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxydecanethioic S-acid is sourced from PubChem (CID 87651352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).