3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid

C9H5Cl3O4S — CID 118215743

IUPAC3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C9H5Cl3O4S/c10-4-5(11)8(16)9(6(12)7(4)15)17-2-1-3(13)14/h1-2H2,(H,13,14)
InChIKeyLPPGXMLQSUHCFG-UHFFFAOYSA-N
MW315.56 g/mol
LogP2.49
Rot. Bonds4

About 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid

3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid (PubChem CID 118215743) has the molecular formula C9H5Cl3O4S and a molecular weight of 315.56 g/mol. Its IUPAC name is 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid
PubChem CID118215743
Molecular FormulaC9H5Cl3O4S
Molecular Weight315.56 g/mol
Exact Mass313.90
IUPAC Name3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C9H5Cl3O4S/c10-4-5(11)8(16)9(6(12)7(4)15)17-2-1-3(13)14/h1-2H2,(H,13,14)
InChIKeyLPPGXMLQSUHCFG-UHFFFAOYSA-N
XLogP2.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid (CID 118215743) is 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid is O=C(O)CCSC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is LPPGXMLQSUHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O4S/c10-4-5(11)8(16)9(6(12)7(4)15)17-2-1-3(13)14/h1-2H2,(H,13,14).
What are the key properties of 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid?
3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 315.56 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 118215743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).