2-ethylsulfanyl-2-methyloctanoic acid

C11H22O2S — CID 114989323

IUPAC2-ethylsulfanyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(SCC)C(=O)O
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-9-11(3,10(12)13)14-5-2/h4-9H2,1-3H3,(H,12,13)
InChIKeyIJLJEDASKYQMGD-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.55
Rot. Bonds8

About 2-ethylsulfanyl-2-methyloctanoic acid

2-ethylsulfanyl-2-methyloctanoic acid (PubChem CID 114989323) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-methyloctanoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-methyloctanoic acid
PubChem CID114989323
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2-ethylsulfanyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(SCC)C(=O)O
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-9-11(3,10(12)13)14-5-2/h4-9H2,1-3H3,(H,12,13)
InChIKeyIJLJEDASKYQMGD-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-methyloctanoic acid?
The IUPAC name of 2-ethylsulfanyl-2-methyloctanoic acid (CID 114989323) is 2-ethylsulfanyl-2-methyloctanoic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-methyloctanoic acid?
The canonical SMILES for 2-ethylsulfanyl-2-methyloctanoic acid is CCCCCCC(C)(SCC)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-2-methyloctanoic acid?
The InChIKey is IJLJEDASKYQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-6-7-8-9-11(3,10(12)13)14-5-2/h4-9H2,1-3H3,(H,12,13).
What are the key properties of 2-ethylsulfanyl-2-methyloctanoic acid?
2-ethylsulfanyl-2-methyloctanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-methyloctanoic acid is sourced from PubChem (CID 114989323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).