3-oxoicosanethioic S-acid

C20H38O2S — CID 57319245

IUPAC3-oxoicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)S
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)
InChIKeyWKCBAQJJMMJBQR-UHFFFAOYSA-N
MW342.59 g/mol
LogP6.66
Rot. Bonds18

About 3-oxoicosanethioic S-acid

3-oxoicosanethioic S-acid (PubChem CID 57319245) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 3-oxoicosanethioic S-acid.

Molecular Properties

Compound Name3-oxoicosanethioic S-acid
PubChem CID57319245
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name3-oxoicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)S
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)
InChIKeyWKCBAQJJMMJBQR-UHFFFAOYSA-N
XLogP6.66
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptacosane-10,12-dione
CID 14235516
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
tetradecane-3,5-dione
CID 140998856
pentadecane-2,4-dione
CID 529775
methane;pentadecanethioic S-acid
CID 174749462
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 3-oxoicosanethioic S-acid?
The IUPAC name of 3-oxoicosanethioic S-acid (CID 57319245) is 3-oxoicosanethioic S-acid.
What is the SMILES notation for 3-oxoicosanethioic S-acid?
The canonical SMILES for 3-oxoicosanethioic S-acid is CCCCCCCCCCCCCCCCCC(=O)CC(=O)S.
What is the InChIKey of 3-oxoicosanethioic S-acid?
The InChIKey is WKCBAQJJMMJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23).
What are the key properties of 3-oxoicosanethioic S-acid?
3-oxoicosanethioic S-acid has a molecular weight of 342.59 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoicosanethioic S-acid is sourced from PubChem (CID 57319245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).