2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid

C11H22O4S — CID 103408956

IUPAC2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCOCCOCCCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H22O4S/c1-9(2)10(11(12)13)16-8-4-5-15-7-6-14-3/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeySNAVDZXRMRWIRE-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.88
Rot. Bonds10

About 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid

2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid (PubChem CID 103408956) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
PubChem CID103408956
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCOCCOCCCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H22O4S/c1-9(2)10(11(12)13)16-8-4-5-15-7-6-14-3/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKeySNAVDZXRMRWIRE-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 105353840
4-amino-2-(3-methoxypropylsulfanyl)butanoic acid
CID 64694231
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
(2R)-2-[3-(2-methoxyethoxy)propylamino]propanoic acid
CID 103410935
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502
2-(2-aminoethyl)-5-(2-methoxyethoxy)pentanoic acid
CID 103416670
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-cyano-5-(2-methoxyethoxy)pentanoic acid
CID 163536414
1-(2-methoxyethoxy)-4-[4-(2-methoxyethoxy)butoxy]butane
CID 58114561

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid (CID 103408956) is 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid is COCCOCCCSC(C(=O)O)C(C)C.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SNAVDZXRMRWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9(2)10(11(12)13)16-8-4-5-15-7-6-14-3/h9-10H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid?
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid has a molecular weight of 250.36 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 103408956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).