(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid

C11H12O2S — CID 90265169

IUPAC(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid
SMILESCc1cccc(C)c1/C=C(\S)C(=O)O
InChIInChI=1S/C11H12O2S/c1-7-4-3-5-8(2)9(7)6-10(14)11(12)13/h3-6,14H,1-2H3,(H,12,13)/b10-6-
InChIKeyJLZUWMIZZRNZFL-POHAHGRESA-N
MW208.28 g/mol
LogP2.66
Rot. Bonds2

About (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid

(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid (PubChem CID 90265169) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid
PubChem CID90265169
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid
SMILESCc1cccc(C)c1/C=C(\S)C(=O)O
InChIInChI=1S/C11H12O2S/c1-7-4-3-5-8(2)9(7)6-10(14)11(12)13/h3-6,14H,1-2H3,(H,12,13)/b10-6-
InChIKeyJLZUWMIZZRNZFL-POHAHGRESA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid (CID 90265169) is (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid is Cc1cccc(C)c1/C=C(\S)C(=O)O.
What is the InChIKey of (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid?
The InChIKey is JLZUWMIZZRNZFL-POHAHGRESA-N. The full InChI is InChI=1S/C11H12O2S/c1-7-4-3-5-8(2)9(7)6-10(14)11(12)13/h3-6,14H,1-2H3,(H,12,13)/b10-6-.
What are the key properties of (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-dimethylphenyl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 90265169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).