4-(3-methylsulfanylphenyl)but-3-enoic acid

C11H12O2S — CID 170483116

IUPAC4-(3-methylsulfanylphenyl)but-3-enoic acid
SMILESCSc1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C11H12O2S/c1-14-10-6-2-4-9(8-10)5-3-7-11(12)13/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyDHJVQKWHCQNYFU-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.90
Rot. Bonds4

About 4-(3-methylsulfanylphenyl)but-3-enoic acid

4-(3-methylsulfanylphenyl)but-3-enoic acid (PubChem CID 170483116) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(3-methylsulfanylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylphenyl)but-3-enoic acid
PubChem CID170483116
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-(3-methylsulfanylphenyl)but-3-enoic acid
SMILESCSc1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C11H12O2S/c1-14-10-6-2-4-9(8-10)5-3-7-11(12)13/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyDHJVQKWHCQNYFU-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene
CID 169476898
3-(3-methylsulfanylphenyl)prop-2-en-1-amine
CID 169463170
1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene
CID 169475048
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
CID 170483203
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
(E)-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 102534265
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-methylsulfanylphenyl)but-3-enoic acid (CID 170483116) is 4-(3-methylsulfanylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-methylsulfanylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-methylsulfanylphenyl)but-3-enoic acid is CSc1cccc(C=CCC(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfanylphenyl)but-3-enoic acid?
The InChIKey is DHJVQKWHCQNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-14-10-6-2-4-9(8-10)5-3-7-11(12)13/h2-6,8H,7H2,1H3,(H,12,13).
What are the key properties of 4-(3-methylsulfanylphenyl)but-3-enoic acid?
4-(3-methylsulfanylphenyl)but-3-enoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).