5-(methoxymethylsulfanyl)pentanoic acid

C7H14O3S — CID 117097917

IUPAC5-(methoxymethylsulfanyl)pentanoic acid
SMILESCOCSCCCCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-6-11-5-3-2-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyDBICCGDBXMCBIL-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.58
Rot. Bonds7

About 5-(methoxymethylsulfanyl)pentanoic acid

5-(methoxymethylsulfanyl)pentanoic acid (PubChem CID 117097917) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 5-(methoxymethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(methoxymethylsulfanyl)pentanoic acid
PubChem CID117097917
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name5-(methoxymethylsulfanyl)pentanoic acid
SMILESCOCSCCCCC(=O)O
InChIInChI=1S/C7H14O3S/c1-10-6-11-5-3-2-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyDBICCGDBXMCBIL-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
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

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-octadecylsulfanylhexanoic acid
CID 21260175
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
CID 117097954
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethylsulfanyl)pentanoic acid?
The IUPAC name of 5-(methoxymethylsulfanyl)pentanoic acid (CID 117097917) is 5-(methoxymethylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(methoxymethylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(methoxymethylsulfanyl)pentanoic acid is COCSCCCCC(=O)O.
What is the InChIKey of 5-(methoxymethylsulfanyl)pentanoic acid?
The InChIKey is DBICCGDBXMCBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-6-11-5-3-2-4-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 5-(methoxymethylsulfanyl)pentanoic acid?
5-(methoxymethylsulfanyl)pentanoic acid has a molecular weight of 178.25 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 5-(methoxymethylsulfanyl)pentanoic acid is sourced from PubChem (CID 117097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).