3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid

C9H18O3S — CID 65176721

IUPAC3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
SMILESCCOCCCSCC(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-3-12-5-4-6-13-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyZTCGAQXUTXMKOZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.87
Rot. Bonds8

About 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid

3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid (PubChem CID 65176721) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
PubChem CID65176721
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
SMILESCCOCCCSCC(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-3-12-5-4-6-13-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyZTCGAQXUTXMKOZ-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.87
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

methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
6-ethoxy-2-methylhexanoic acid
CID 21074373
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid (CID 65176721) is 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid is CCOCCCSCC(C)C(=O)O.
What is the InChIKey of 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid?
The InChIKey is ZTCGAQXUTXMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-12-5-4-6-13-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid?
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 65176721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).