S-phenyl 2-phenyl-2-phenylsulfanylethanethioate

C20H16OS2 — CID 12597831

IUPACS-phenyl 2-phenyl-2-phenylsulfanylethanethioate
SMILESO=C(Sc1ccccc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H16OS2/c21-20(23-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-15,19H
InChIKeyKGUQFRVYIISIAR-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.84
Rot. Bonds5

About S-phenyl 2-phenyl-2-phenylsulfanylethanethioate

S-phenyl 2-phenyl-2-phenylsulfanylethanethioate (PubChem CID 12597831) has the molecular formula C20H16OS2 and a molecular weight of 336.48 g/mol. Its IUPAC name is S-phenyl 2-phenyl-2-phenylsulfanylethanethioate.

Molecular Properties

Compound NameS-phenyl 2-phenyl-2-phenylsulfanylethanethioate
PubChem CID12597831
Molecular FormulaC20H16OS2
Molecular Weight336.48 g/mol
Exact Mass336.06
IUPAC NameS-phenyl 2-phenyl-2-phenylsulfanylethanethioate
SMILESO=C(Sc1ccccc1)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H16OS2/c21-20(23-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-15,19H
InChIKeyKGUQFRVYIISIAR-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.84
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

(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
S-benzyl 2-phenyl-2-phenylsulfanylethanethioate
CID 101162802
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
CID 7059687
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
S-phenyl 2-nitro-2-phenylethanethioate
CID 175319987
(2R)-N-methyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821073
N-methyl-2-phenyl-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 78844000
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
N-(2-hydroxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 42918814
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-phenyl-2-phenylsulfanylethanethioate?
The IUPAC name of S-phenyl 2-phenyl-2-phenylsulfanylethanethioate (CID 12597831) is S-phenyl 2-phenyl-2-phenylsulfanylethanethioate.
What is the SMILES notation for S-phenyl 2-phenyl-2-phenylsulfanylethanethioate?
The canonical SMILES for S-phenyl 2-phenyl-2-phenylsulfanylethanethioate is O=C(Sc1ccccc1)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of S-phenyl 2-phenyl-2-phenylsulfanylethanethioate?
The InChIKey is KGUQFRVYIISIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS2/c21-20(23-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-15,19H.
What are the key properties of S-phenyl 2-phenyl-2-phenylsulfanylethanethioate?
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate has a molecular weight of 336.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-phenyl-2-phenylsulfanylethanethioate is sourced from PubChem (CID 12597831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).