2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid

C14H14O2S — CID 141066387

IUPAC2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid
SMILESC#CC=CCSc1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C14H14O2S/c1-3-4-5-8-17-13-7-6-12(10-14(15)16)11(2)9-13/h1,4-7,9H,8,10H2,2H3,(H,15,16)
InChIKeyASMIRNWFPUDHEU-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid

2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid (PubChem CID 141066387) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid
PubChem CID141066387
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid
SMILESC#CC=CCSc1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C14H14O2S/c1-3-4-5-8-17-13-7-6-12(10-14(15)16)11(2)9-13/h1,4-7,9H,8,10H2,2H3,(H,15,16)
InChIKeyASMIRNWFPUDHEU-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 20695561
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
CID 77054679
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
2-(4-isocyano-2-methylphenyl)acetic acid
CID 168831580
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid (CID 141066387) is 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid is C#CC=CCSc1ccc(CC(=O)O)c(C)c1.
What is the InChIKey of 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid?
The InChIKey is ASMIRNWFPUDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-3-4-5-8-17-13-7-6-12(10-14(15)16)11(2)9-13/h1,4-7,9H,8,10H2,2H3,(H,15,16).
What are the key properties of 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid?
2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid has a molecular weight of 246.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pent-2-en-4-ynylsulfanylphenyl)acetic acid is sourced from PubChem (CID 141066387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).