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

C9H6Cl2O2S — CID 86725075

IUPAC(Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2O2S/c10-6-2-1-3-7(11)5(6)4-8(14)9(12)13/h1-4,14H,(H,12,13)/b8-4-
InChIKeyOQAWURWKJZBNRX-YWEYNIOJSA-N
MW249.12 g/mol
LogP3.35
Rot. Bonds2

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

(Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid (PubChem CID 86725075) has the molecular formula C9H6Cl2O2S and a molecular weight of 249.12 g/mol. Its IUPAC name is (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid
PubChem CID86725075
Molecular FormulaC9H6Cl2O2S
Molecular Weight249.12 g/mol
Exact Mass247.95
IUPAC Name(Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2O2S/c10-6-2-1-3-7(11)5(6)4-8(14)9(12)13/h1-4,14H,(H,12,13)/b8-4-
InChIKeyOQAWURWKJZBNRX-YWEYNIOJSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 53.35
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-dichlorophenyl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid (CID 86725075) is (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid?
The InChIKey is OQAWURWKJZBNRX-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H6Cl2O2S/c10-6-2-1-3-7(11)5(6)4-8(14)9(12)13/h1-4,14H,(H,12,13)/b8-4-.
What are the key properties of (Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(2,6-dichlorophenyl)-2-sulfanylprop-2-enoic acid has a molecular weight of 249.12 g/mol, XLogP of 3.35, 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-dichlorophenyl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 86725075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).