2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid

C18H34O4S — CID 142736285

IUPAC2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CSCC(=O)O
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-18(21)16-23-15-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKeyPQBMVKOAGREAGS-UHFFFAOYSA-N
MW346.53 g/mol
LogP5.05
Rot. Bonds17

About 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid

2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid (PubChem CID 142736285) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
PubChem CID142736285
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Name2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CSCC(=O)O
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-18(21)16-23-15-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKeyPQBMVKOAGREAGS-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid
CID 4282371
octyl propanoate;propanoic acid
CID 87090257
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
azane;dodecyl propanoate;propanoic acid
CID 87327250
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
28-octadecoxy-28-oxooctacosanoic acid
CID 139682748
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid?
The IUPAC name of 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid (CID 142736285) is 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid is CCCCCCCCCCCCCCOC(=O)CSCC(=O)O.
What is the InChIKey of 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid?
The InChIKey is PQBMVKOAGREAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-18(21)16-23-15-17(19)20/h2-16H2,1H3,(H,19,20).
What are the key properties of 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid?
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid has a molecular weight of 346.53 g/mol, XLogP of 5.05, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid is sourced from PubChem (CID 142736285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).