2-methyl-3-oxoicosanethioic S-acid

C21H40O2S — CID 141055221

IUPAC2-methyl-3-oxoicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)S
InChIInChI=1S/C21H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)
InChIKeyXTCQHPQZLDENIO-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.91
Rot. Bonds18

About 2-methyl-3-oxoicosanethioic S-acid

2-methyl-3-oxoicosanethioic S-acid (PubChem CID 141055221) has the molecular formula C21H40O2S and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-methyl-3-oxoicosanethioic S-acid.

Molecular Properties

Compound Name2-methyl-3-oxoicosanethioic S-acid
PubChem CID141055221
Molecular FormulaC21H40O2S
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name2-methyl-3-oxoicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)S
InChIInChI=1S/C21H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)
InChIKeyXTCQHPQZLDENIO-UHFFFAOYSA-N
XLogP6.91
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.91
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

25-methylnonatetracontane-24,26-dione
CID 173069947
2-methyl-3-oxooctadecanamide
CID 141179225
(3S)-3-methylnonane-2,4-dione
CID 76962575
2-methylhexadecan-3-one
CID 58030381
2,2,4-trimethyldodecane-3,5-dione
CID 134924480
methyl 2-methyl-3-oxododecanoate
CID 86063741
2-hydroxyicosan-3-one
CID 57023276
octadecanamide;bis(propan-2-ol)
CID 90014672
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
15-methyltriacontane-14,17-dione
CID 57233805
1,1-bis(sulfanyl)heptan-2-one
CID 88623659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxoicosanethioic S-acid?
The IUPAC name of 2-methyl-3-oxoicosanethioic S-acid (CID 141055221) is 2-methyl-3-oxoicosanethioic S-acid.
What is the SMILES notation for 2-methyl-3-oxoicosanethioic S-acid?
The canonical SMILES for 2-methyl-3-oxoicosanethioic S-acid is CCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)S.
What is the InChIKey of 2-methyl-3-oxoicosanethioic S-acid?
The InChIKey is XTCQHPQZLDENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-oxoicosanethioic S-acid?
2-methyl-3-oxoicosanethioic S-acid has a molecular weight of 356.62 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxoicosanethioic S-acid is sourced from PubChem (CID 141055221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).