2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid

C18H15ClO3S — CID 54006446

IUPAC2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid
SMILESCC=CC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-2-5-16(20)23-17(18(21)22)13-10-8-12(9-11-13)14-6-3-4-7-15(14)19/h2-11,17H,1H3,(H,21,22)
InChIKeyKPFAFILDVVCLRF-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.97
Rot. Bonds5

About 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid

2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid (PubChem CID 54006446) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid
PubChem CID54006446
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Name2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid
SMILESCC=CC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-2-5-16(20)23-17(18(21)22)13-10-8-12(9-11-13)14-6-3-4-7-15(14)19/h2-11,17H,1H3,(H,21,22)
InChIKeyKPFAFILDVVCLRF-UHFFFAOYSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid?
The IUPAC name of 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid (CID 54006446) is 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid.
What is the SMILES notation for 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid?
The canonical SMILES for 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid is CC=CC(=O)SC(C(=O)O)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid?
The InChIKey is KPFAFILDVVCLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-2-5-16(20)23-17(18(21)22)13-10-8-12(9-11-13)14-6-3-4-7-15(14)19/h2-11,17H,1H3,(H,21,22).
What are the key properties of 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid?
2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid has a molecular weight of 346.84 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoylsulfanyl-2-[4-(2-chlorophenyl)phenyl]acetic acid is sourced from PubChem (CID 54006446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).