2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid

C11H22O3S — CID 114992036

IUPAC2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
SMILESCCCCCCC(C)(SCCO)C(=O)O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-11(2,10(13)14)15-9-8-12/h12H,3-9H2,1-2H3,(H,13,14)
InChIKeyYPHIKIPJZGWPLR-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.53
Rot. Bonds9

About 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid

2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid (PubChem CID 114992036) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
PubChem CID114992036
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
SMILESCCCCCCC(C)(SCCO)C(=O)O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-11(2,10(13)14)15-9-8-12/h12H,3-9H2,1-2H3,(H,13,14)
InChIKeyYPHIKIPJZGWPLR-UHFFFAOYSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
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-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
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
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
2-decyl-2-methylicosanoic acid
CID 174997379
2-decyl-2-methyltetradecanoic acid
CID 611890

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid (CID 114992036) is 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid is CCCCCCC(C)(SCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid?
The InChIKey is YPHIKIPJZGWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-4-5-6-7-11(2,10(13)14)15-9-8-12/h12H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid?
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid has a molecular weight of 234.36 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid is sourced from PubChem (CID 114992036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).