S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate

C22H18F2OS — CID 172773752

IUPACS-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate
SMILESO=C(CCCc1ccc(F)cc1F)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H18F2OS/c23-19-13-12-17(21(24)15-19)8-5-11-22(25)26-20-10-4-9-18(14-20)16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2
InChIKeyNHQHFBDXOVYCNR-UHFFFAOYSA-N
MW368.45 g/mol
LogP6.27
Rot. Bonds6

About S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate

S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate (PubChem CID 172773752) has the molecular formula C22H18F2OS and a molecular weight of 368.45 g/mol. Its IUPAC name is S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate.

Molecular Properties

Compound NameS-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate
PubChem CID172773752
Molecular FormulaC22H18F2OS
Molecular Weight368.45 g/mol
Exact Mass368.10
IUPAC NameS-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate
SMILESO=C(CCCc1ccc(F)cc1F)Sc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H18F2OS/c23-19-13-12-17(21(24)15-19)8-5-11-22(25)26-20-10-4-9-18(14-20)16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2
InChIKeyNHQHFBDXOVYCNR-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate?
The IUPAC name of S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate (CID 172773752) is S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate.
What is the SMILES notation for S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate?
The canonical SMILES for S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate is O=C(CCCc1ccc(F)cc1F)Sc1cccc(-c2ccccc2)c1.
What is the InChIKey of S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate?
The InChIKey is NHQHFBDXOVYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2OS/c23-19-13-12-17(21(24)15-19)8-5-11-22(25)26-20-10-4-9-18(14-20)16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2.
What are the key properties of S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate?
S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate has a molecular weight of 368.45 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate is sourced from PubChem (CID 172773752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).