4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid

C10H10Cl2O3S — CID 82776686

IUPAC4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O3S/c11-8-2-1-7(4-9(8)12)16-5-6(13)3-10(14)15/h1-2,4,6,13H,3,5H2,(H,14,15)
InChIKeyFIFXTFUOTLLZIN-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.92
Rot. Bonds5

About 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid

4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid (PubChem CID 82776686) has the molecular formula C10H10Cl2O3S and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
PubChem CID82776686
Molecular FormulaC10H10Cl2O3S
Molecular Weight281.16 g/mol
Exact Mass279.97
IUPAC Name4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O3S/c11-8-2-1-7(4-9(8)12)16-5-6(13)3-10(14)15/h1-2,4,6,13H,3,5H2,(H,14,15)
InChIKeyFIFXTFUOTLLZIN-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid (CID 82776686) is 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid is O=C(O)CC(O)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid?
The InChIKey is FIFXTFUOTLLZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3S/c11-8-2-1-7(4-9(8)12)16-5-6(13)3-10(14)15/h1-2,4,6,13H,3,5H2,(H,14,15).
What are the key properties of 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid?
4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid has a molecular weight of 281.16 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid is sourced from PubChem (CID 82776686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).