2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid

C14H20O4S — CID 123103877

IUPAC2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid
SMILESCc1ccccc1OCCCCS(=O)C(C)C(=O)O
InChIInChI=1S/C14H20O4S/c1-11-7-3-4-8-13(11)18-9-5-6-10-19(17)12(2)14(15)16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyWYXDPJNTXHWGCW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.38
Rot. Bonds8

About 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid

2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid (PubChem CID 123103877) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid
PubChem CID123103877
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid
SMILESCc1ccccc1OCCCCS(=O)C(C)C(=O)O
InChIInChI=1S/C14H20O4S/c1-11-7-3-4-8-13(11)18-9-5-6-10-19(17)12(2)14(15)16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyWYXDPJNTXHWGCW-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.38
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

7-(2-methylphenoxy)heptanoic acid
CID 92930643
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
2,3-dimethyl-4-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 103497587
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
ethane;1-methyl-2-pentoxybenzene
CID 143283195
2-[2-(2-methylphenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838634
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid?
The IUPAC name of 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid (CID 123103877) is 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid is Cc1ccccc1OCCCCS(=O)C(C)C(=O)O.
What is the InChIKey of 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid?
The InChIKey is WYXDPJNTXHWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-7-3-4-8-13(11)18-9-5-6-10-19(17)12(2)14(15)16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid?
2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid is sourced from PubChem (CID 123103877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).