(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid

C14H26O2S2 — CID 87425157

IUPAC(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid
SMILESCCCCCCCCCCCC(=S)[C@@H](O)C(=O)S
InChIInChI=1S/C14H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(15)14(16)18/h13,15H,2-11H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyUAWGZKPECAGOEY-CYBMUJFWSA-N
MW290.49 g/mol
LogP4.09
Rot. Bonds12

About (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid

(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid (PubChem CID 87425157) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid
PubChem CID87425157
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid
SMILESCCCCCCCCCCCC(=S)[C@@H](O)C(=O)S
InChIInChI=1S/C14H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(15)14(16)18/h13,15H,2-11H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyUAWGZKPECAGOEY-CYBMUJFWSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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 (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid?
The IUPAC name of (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid (CID 87425157) is (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid.
What is the SMILES notation for (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid?
The canonical SMILES for (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid is CCCCCCCCCCCC(=S)[C@@H](O)C(=O)S.
What is the InChIKey of (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid?
The InChIKey is UAWGZKPECAGOEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(15)14(16)18/h13,15H,2-11H2,1H3,(H,16,18)/t13-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid?
(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid has a molecular weight of 290.49 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid is sourced from PubChem (CID 87425157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).