3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid

C11H22O3S — CID 106449636

IUPAC3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)COCCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H22O3S/c1-8(2)7-14-5-6-15-10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyDWXBVMNESYQUOH-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.50
Rot. Bonds8

About 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid

3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid (PubChem CID 106449636) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
PubChem CID106449636
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)COCCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H22O3S/c1-8(2)7-14-5-6-15-10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyDWXBVMNESYQUOH-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106453121
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
CID 105353973
3-(2-methylpropoxy)propanoic acid
CID 15033462
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanedioic acid
CID 175405425
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-ethoxy-4-(2-methylpropoxy)butanoic acid
CID 63074828
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid (CID 106449636) is 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid is CC(C)COCCSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The InChIKey is DWXBVMNESYQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-8(2)7-14-5-6-15-10(9(3)4)11(12)13/h8-10H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid has a molecular weight of 234.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 106449636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).