5-(2-butoxyethoxy)decanethioic S-acid

C16H32O3S — CID 155100425

IUPAC5-(2-butoxyethoxy)decanethioic S-acid
SMILESCCCCCC(CCCC(=O)S)OCCOCCCC
InChIInChI=1S/C16H32O3S/c1-3-5-7-9-15(10-8-11-16(17)20)19-14-13-18-12-6-4-2/h15H,3-14H2,1-2H3,(H,17,20)
InChIKeyKWWGYQVASVCLCN-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.40
Rot. Bonds15

About 5-(2-butoxyethoxy)decanethioic S-acid

5-(2-butoxyethoxy)decanethioic S-acid (PubChem CID 155100425) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 5-(2-butoxyethoxy)decanethioic S-acid.

Molecular Properties

Compound Name5-(2-butoxyethoxy)decanethioic S-acid
PubChem CID155100425
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name5-(2-butoxyethoxy)decanethioic S-acid
SMILESCCCCCC(CCCC(=O)S)OCCOCCCC
InChIInChI=1S/C16H32O3S/c1-3-5-7-9-15(10-8-11-16(17)20)19-14-13-18-12-6-4-2/h15H,3-14H2,1-2H3,(H,17,20)
InChIKeyKWWGYQVASVCLCN-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecan-6-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87268686
2-[2-[2-[2-(2-nonan-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 172771806
2-[2-(2-octadecan-9-yloxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 118576673
1,3-didecoxyundecane
CID 142711236
[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
CID 139923295
4-pentadecan-8-yloxybutanoic acid
CID 138728813
2-[2-[2-(2-decan-3-yloxyethoxy)ethoxy]ethoxy]ethanol
CID 176652980
15-tetradecoxyoctacosanoic acid
CID 123678388
4-(2-butoxyethoxy)pentanoic acid
CID 62213441
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
bis[2-(2-ethoxyethoxy)octyl] carbonate
CID 87841193
6-octoxyundecane
CID 20520524

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethoxy)decanethioic S-acid?
The IUPAC name of 5-(2-butoxyethoxy)decanethioic S-acid (CID 155100425) is 5-(2-butoxyethoxy)decanethioic S-acid.
What is the SMILES notation for 5-(2-butoxyethoxy)decanethioic S-acid?
The canonical SMILES for 5-(2-butoxyethoxy)decanethioic S-acid is CCCCCC(CCCC(=O)S)OCCOCCCC.
What is the InChIKey of 5-(2-butoxyethoxy)decanethioic S-acid?
The InChIKey is KWWGYQVASVCLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-3-5-7-9-15(10-8-11-16(17)20)19-14-13-18-12-6-4-2/h15H,3-14H2,1-2H3,(H,17,20).
What are the key properties of 5-(2-butoxyethoxy)decanethioic S-acid?
5-(2-butoxyethoxy)decanethioic S-acid has a molecular weight of 304.50 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethoxy)decanethioic S-acid is sourced from PubChem (CID 155100425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).