3-(cyclopropylmethoxymethylsulfanyl)propanoic acid

C8H14O3S — CID 106929048

IUPAC3-(cyclopropylmethoxymethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCOCC1CC1
InChIInChI=1S/C8H14O3S/c9-8(10)3-4-12-6-11-5-7-1-2-7/h7H,1-6H2,(H,9,10)
InChIKeyPIXKWVVBLDXVIY-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.58
Rot. Bonds7

About 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid

3-(cyclopropylmethoxymethylsulfanyl)propanoic acid (PubChem CID 106929048) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethylsulfanyl)propanoic acid
PubChem CID106929048
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-(cyclopropylmethoxymethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCOCC1CC1
InChIInChI=1S/C8H14O3S/c9-8(10)3-4-12-6-11-5-7-1-2-7/h7H,1-6H2,(H,9,10)
InChIKeyPIXKWVVBLDXVIY-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
CID 106929682
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
CID 54374697
3-cycloheptylsulfanylpropanoic acid
CID 82926098
cyclopropylmethoxymethylcyclopropane;hydron
CID 175036707
(2S)-2-[3-(cyclopropylmethoxy)propanoylamino]propanoic acid
CID 119943235
4-[4-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 121201395
3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid
CID 155339699
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
CID 106929059

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid?
The IUPAC name of 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid (CID 106929048) is 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid is O=C(O)CCSCOCC1CC1.
What is the InChIKey of 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid?
The InChIKey is PIXKWVVBLDXVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c9-8(10)3-4-12-6-11-5-7-1-2-7/h7H,1-6H2,(H,9,10).
What are the key properties of 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid?
3-(cyclopropylmethoxymethylsulfanyl)propanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethylsulfanyl)propanoic acid is sourced from PubChem (CID 106929048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).