2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid

C13H16O3S — CID 141066377

IUPAC2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
SMILESCC=CCSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C13H16O3S/c1-3-4-7-17-11-5-6-12(10(2)8-11)16-9-13(14)15/h3-6,8H,7,9H2,1-2H3,(H,14,15)
InChIKeySCNNYLGWVRYNNQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.13
Rot. Bonds6

About 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid

2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid (PubChem CID 141066377) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
PubChem CID141066377
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
SMILESCC=CCSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C13H16O3S/c1-3-4-7-17-11-5-6-12(10(2)8-11)16-9-13(14)15/h3-6,8H,7,9H2,1-2H3,(H,14,15)
InChIKeySCNNYLGWVRYNNQ-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21102438
2-[4-[3,3-bis(5-bromothiophen-2-yl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 68559482
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577089
2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11633659
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576314

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid?
The IUPAC name of 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid (CID 141066377) is 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid?
The canonical SMILES for 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid is CC=CCSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid?
The InChIKey is SCNNYLGWVRYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-4-7-17-11-5-6-12(10(2)8-11)16-9-13(14)15/h3-6,8H,7,9H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid?
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid has a molecular weight of 252.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid is sourced from PubChem (CID 141066377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).