S-benzyl 2-phenyl-2-phenylsulfanylethanethioate

C21H18OS2 — CID 101162802

IUPACS-benzyl 2-phenyl-2-phenylsulfanylethanethioate
SMILESO=C(SCc1ccccc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS2/c22-21(23-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyXNOPKXORTKWHLO-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.98
Rot. Bonds6

About S-benzyl 2-phenyl-2-phenylsulfanylethanethioate

S-benzyl 2-phenyl-2-phenylsulfanylethanethioate (PubChem CID 101162802) has the molecular formula C21H18OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is S-benzyl 2-phenyl-2-phenylsulfanylethanethioate.

Molecular Properties

Compound NameS-benzyl 2-phenyl-2-phenylsulfanylethanethioate
PubChem CID101162802
Molecular FormulaC21H18OS2
Molecular Weight350.51 g/mol
Exact Mass350.08
IUPAC NameS-benzyl 2-phenyl-2-phenylsulfanylethanethioate
SMILESO=C(SCc1ccccc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS2/c22-21(23-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyXNOPKXORTKWHLO-UHFFFAOYSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
2-phenyl-2-phenylsulfanyl-N,N-dipropylacetamide
CID 3702485
N,N-bis(2-methylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 5102974
2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4230015
(2S)-N-ethyl-2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 40635886
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
CID 7059687
2-phenyl-2-phenylsulfanyl-N-pyrimidin-2-ylacetamide
CID 5196122

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-phenyl-2-phenylsulfanylethanethioate?
The IUPAC name of S-benzyl 2-phenyl-2-phenylsulfanylethanethioate (CID 101162802) is S-benzyl 2-phenyl-2-phenylsulfanylethanethioate.
What is the SMILES notation for S-benzyl 2-phenyl-2-phenylsulfanylethanethioate?
The canonical SMILES for S-benzyl 2-phenyl-2-phenylsulfanylethanethioate is O=C(SCc1ccccc1)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of S-benzyl 2-phenyl-2-phenylsulfanylethanethioate?
The InChIKey is XNOPKXORTKWHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS2/c22-21(23-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20H,16H2.
What are the key properties of S-benzyl 2-phenyl-2-phenylsulfanylethanethioate?
S-benzyl 2-phenyl-2-phenylsulfanylethanethioate has a molecular weight of 350.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-phenyl-2-phenylsulfanylethanethioate is sourced from PubChem (CID 101162802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).