2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid

C14H28O2S — CID 57248485

IUPAC2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(SC(C)(C)C)C(=O)O
InChIInChI=1S/C14H28O2S/c1-10(2)8-14(12(15)16,9-11(3)4)17-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,15,16)
InChIKeyOXOMGPUISQHUFW-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.43
Rot. Bonds6

About 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid

2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid (PubChem CID 57248485) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
PubChem CID57248485
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(C)C)(SC(C)(C)C)C(=O)O
InChIInChI=1S/C14H28O2S/c1-10(2)8-14(12(15)16,9-11(3)4)17-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,15,16)
InChIKeyOXOMGPUISQHUFW-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
CID 22315342
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
2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid
CID 114989364
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613
2-ethyl-2-(2-methylpropylsulfanyl)butanoic acid
CID 61344207
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2,4-dimethyl-2-(2-methylpropylamino)pentanoic acid
CID 61001424
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid?
The IUPAC name of 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid (CID 57248485) is 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid?
The canonical SMILES for 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid is CC(C)CC(CC(C)C)(SC(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid?
The InChIKey is OXOMGPUISQHUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-10(2)8-14(12(15)16,9-11(3)4)17-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,15,16).
What are the key properties of 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid?
2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid has a molecular weight of 260.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid is sourced from PubChem (CID 57248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).