2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid

C9H18O3S — CID 114989364

IUPAC2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(SCCO)C(=O)O
InChIInChI=1S/C9H18O3S/c1-7(2)6-9(3,8(11)12)13-5-4-10/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyKEJCBDZXRSRHDF-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds6

About 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid

2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid (PubChem CID 114989364) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid
PubChem CID114989364
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(SCCO)C(=O)O
InChIInChI=1S/C9H18O3S/c1-7(2)6-9(3,8(11)12)13-5-4-10/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyKEJCBDZXRSRHDF-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(2,3-dimethylbutan-2-ylsulfanyl)ethanol
CID 54044607
2-[bis(2-hydroxyethyl)amino]ethanol;2,2,4-trimethylpentanoic acid
CID 91844643
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613
2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 57248485
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
2,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 83831473
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 122703475
2-(aminomethyl)-2-(2-hydroxyethyl)-4-methylpentanoic acid
CID 106488991

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid (CID 114989364) is 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid is CC(C)CC(C)(SCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid?
The InChIKey is KEJCBDZXRSRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(2)6-9(3,8(11)12)13-5-4-10/h7,10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid?
2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 114989364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).